N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide

C55H74N16O9 — CID 89355798

About N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide

N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 89355798) has the molecular formula C55H74N16O9 and a molecular weight of 1103.30 g/mol. Its IUPAC name is N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 89355798
• Molecular Formula: C55H74N16O9
• Molecular Weight: 1103.30 g/mol
• Exact Mass: 1102.58
• IUPAC Name: N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
• SMILES: CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)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(O)cc4)C(=O)NC)c(=O)c3c2)CC1
• InChI: InChI=1S/C55H74N16O9/c1-4-34(2)47(68-48(74)36-11-6-5-7-12-36)52(78)65-43(13-8-9-21-56)54(80)70-25-23-69(24-26-70)38-17-20-41-40(29-38)53(79)71(33-63-41)31-46(73)64-42(14-10-22-61-55(57)58)50(76)67-45(28-37-30-60-32-62-37)51(77)66-44(49(75)59-3)27-35-15-18-39(72)19-16-35/h5-7,11-12,15-20,29-30,32-34,42-45,47,72H,4,8-10,13-14,21-28,31,56H2,1-3H3,(H,59,75)(H,60,62)(H,64,73)(H,65,78)(H,66,77)(H,67,76)(H,68,74)(H4,57,58,61)/t34-,42-,43-,44-,45-,47-/m0/s1
• InChIKey: VFNUMXQZUNOMGF-YJXAHPSRSA-N
• XLogP: -0.33
• TPSA: 372.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.30
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

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 N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?

The IUPAC name of N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (CID 89355798) is N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?

The canonical SMILES for N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide is CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)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(O)cc4)C(=O)NC)c(=O)c3c2)CC1.

What is the InChIKey of N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?

The InChIKey is VFNUMXQZUNOMGF-YJXAHPSRSA-N. The full InChI is InChI=1S/C55H74N16O9/c1-4-34(2)47(68-48(74)36-11-6-5-7-12-36)52(78)65-43(13-8-9-21-56)54(80)70-25-23-69(24-26-70)38-17-20-41-40(29-38)53(79)71(33-63-41)31-46(73)64-42(14-10-22-61-55(57)58)50(76)67-45(28-37-30-60-32-62-37)51(77)66-44(49(75)59-3)27-35-15-18-39(72)19-16-35/h5-7,11-12,15-20,29-30,32-34,42-45,47,72H,4,8-10,13-14,21-28,31,56H2,1-3H3,(H,59,75)(H,60,62)(H,64,73)(H,65,78)(H,66,77)(H,67,76)(H,68,74)(H4,57,58,61)/t34-,42-,43-,44-,45-,47-/m0/s1.

What are the key properties of N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?

N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 1103.30 g/mol, XLogP of -0.33, 28 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 89355798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).