(2S)-N-[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanediamide

C45H75N17O13S — CID 71489347

About (2S)-N-[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanediamide

(2S)-N-[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanediamide (PubChem CID 71489347) has the molecular formula C45H75N17O13S and a molecular weight of 1094.27 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanediamide
• PubChem CID: 71489347
• Molecular Formula: C45H75N17O13S
• Molecular Weight: 1094.27 g/mol
• Exact Mass: 1093.55
• IUPAC Name: (2S)-N-[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanediamide
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C45H75N17O13S/c1-23(2)36(49)44(75)59-27(13-14-32(47)64)38(69)54-20-35(67)57-30(21-63)42(73)61-29(18-33(48)65)41(72)62-31(22-76)43(74)60-28(17-24-9-4-3-5-10-24)39(70)55-19-34(66)56-26(12-8-16-53-45(51)52)40(71)58-25(37(50)68)11-6-7-15-46/h3-5,9-10,23,25-31,36,63,76H,6-8,11-22,46,49H2,1-2H3,(H2,47,64)(H2,48,65)(H2,50,68)(H,54,69)(H,55,70)(H,56,66)(H,57,67)(H,58,71)(H,59,75)(H,60,74)(H,61,73)(H,62,72)(H4,51,52,53)/t25-,26-,27-,28-,29-,30-,31-,36-/m0/s1
• InChIKey: ZQWVAIQZFMFNQK-GDFJUDGXSA-N
• XLogP: -8.43
• TPSA: 527.84 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.27
LogP ≤ 5	-8.43
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanediamide (CID 71489347) is (2S)-N-[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanediamide is CC(C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2S)-N-[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanediamide?

The InChIKey is ZQWVAIQZFMFNQK-GDFJUDGXSA-N. The full InChI is InChI=1S/C45H75N17O13S/c1-23(2)36(49)44(75)59-27(13-14-32(47)64)38(69)54-20-35(67)57-30(21-63)42(73)61-29(18-33(48)65)41(72)62-31(22-76)43(74)60-28(17-24-9-4-3-5-10-24)39(70)55-19-34(66)56-26(12-8-16-53-45(51)52)40(71)58-25(37(50)68)11-6-7-15-46/h3-5,9-10,23,25-31,36,63,76H,6-8,11-22,46,49H2,1-2H3,(H2,47,64)(H2,48,65)(H2,50,68)(H,54,69)(H,55,70)(H,56,66)(H,57,67)(H,58,71)(H,59,75)(H,60,74)(H,61,73)(H,62,72)(H4,51,52,53)/t25-,26-,27-,28-,29-,30-,31-,36-/m0/s1.

What are the key properties of (2S)-N-[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanediamide?

(2S)-N-[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanediamide has a molecular weight of 1094.27 g/mol, XLogP of -8.43, 37 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanediamide is sourced from PubChem (CID 71489347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).