(2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

C108H164N32O21 — CID 157198121

About (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

(2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide (PubChem CID 157198121) has the molecular formula C108H164N32O21 and a molecular weight of 2246.70 g/mol. Its IUPAC name is (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
• PubChem CID: 157198121
• Molecular Formula: C108H164N32O21
• Molecular Weight: 2246.70 g/mol
• Exact Mass: 2245.27
• IUPAC Name: (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C.CCCC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(-c5ccccc5)cc4)C(=O)NC)c(=O)c3c2)CC1
• InChI: InChI=1S/C56H75N15O8.C52H89N17O13/c1-6-8-15-45(66-53(77)49(35(3)7-2)64-36(4)72)55(79)70-26-24-69(25-27-70)41-21-22-43-42(30-41)54(78)71(34-63-43)32-48(73)65-44(16-12-23-61-56(57)58)51(75)68-47(29-40-31-60-33-62-40)52(76)67-46(50(74)59-5)28-37-17-19-39(20-18-37)38-13-10-9-11-14-38;1-25(2)21-28(7)43(75)66-37(24-39(54)73)47(79)67-36(22-26(3)4)48(80)68-40(27(5)6)49(81)69-41(29(8)70)50(82)64-33(12-10-20-61-52(58)59)44(76)63-34(17-18-38(53)72)46(78)62-32(11-9-19-60-51(56)57)45(77)65-35(42(55)74)23-30-13-15-31(71)16-14-30/h9-11,13-14,17-22,30-31,33-35,44-47,49H,6-8,12,15-16,23-29,32H2,1-5H3,(H,59,74)(H,60,62)(H,64,72)(H,65,73)(H,66,77)(H,67,76)(H,68,75)(H4,57,58,61);13-16,25-29,32-37,40-41,70-71H,9-12,17-24H2,1-8H3,(H2,53,72)(H2,54,73)(H2,55,74)(H,62,78)(H,63,76)(H,64,82)(H,65,77)(H,66,75)(H,67,79)(H,68,80)(H,69,81)(H4,56,57,60)(H4,58,59,61)/t35-,44-,45-,46-,47-,49-;28-,29+,32-,33-,34-,35-,36-,37-,40-,41-/m00/s1
• InChIKey: AQMDYEHQOMQWHC-VVNNJBNTSA-N
• XLogP: -3.29
• TPSA: 857.45 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 28
• Rotatable Bonds: 65
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2246.70
LogP ≤ 5	-3.29
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

The IUPAC name of (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide (CID 157198121) is (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide.

What is the SMILES notation for (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

The canonical SMILES for (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide is CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C.CCCC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(-c5ccccc5)cc4)C(=O)NC)c(=O)c3c2)CC1.

What is the InChIKey of (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

The InChIKey is AQMDYEHQOMQWHC-VVNNJBNTSA-N. The full InChI is InChI=1S/C56H75N15O8.C52H89N17O13/c1-6-8-15-45(66-53(77)49(35(3)7-2)64-36(4)72)55(79)70-26-24-69(25-27-70)41-21-22-43-42(30-41)54(78)71(34-63-43)32-48(73)65-44(16-12-23-61-56(57)58)51(75)68-47(29-40-31-60-33-62-40)52(76)67-46(50(74)59-5)28-37-17-19-39(20-18-37)38-13-10-9-11-14-38;1-25(2)21-28(7)43(75)66-37(24-39(54)73)47(79)67-36(22-26(3)4)48(80)68-40(27(5)6)49(81)69-41(29(8)70)50(82)64-33(12-10-20-61-52(58)59)44(76)63-34(17-18-38(53)72)46(78)62-32(11-9-19-60-51(56)57)45(77)65-35(42(55)74)23-30-13-15-31(71)16-14-30/h9-11,13-14,17-22,30-31,33-35,44-47,49H,6-8,12,15-16,23-29,32H2,1-5H3,(H,59,74)(H,60,62)(H,64,72)(H,65,73)(H,66,77)(H,67,76)(H,68,75)(H4,57,58,61);13-16,25-29,32-37,40-41,70-71H,9-12,17-24H2,1-8H3,(H2,53,72)(H2,54,73)(H2,55,74)(H,62,78)(H,63,76)(H,64,82)(H,65,77)(H,66,75)(H,67,79)(H,68,80)(H,69,81)(H4,56,57,60)(H4,58,59,61)/t35-,44-,45-,46-,47-,49-;28-,29+,32-,33-,34-,35-,36-,37-,40-,41-/m00/s1.

What are the key properties of (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

(2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide has a molecular weight of 2246.70 g/mol, XLogP of -3.29, 65 rotatable bonds, 26 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-(methylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide;(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 157198121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).