(4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid

C50H81N17O16 — CID 10213971

About (4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 10213971) has the molecular formula C50H81N17O16 and a molecular weight of 1176.30 g/mol. Its IUPAC name is (4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10213971
• Molecular Formula: C50H81N17O16
• Molecular Weight: 1176.30 g/mol
• Exact Mass: 1175.60
• IUPAC Name: (4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C50H81N17O16/c51-18-2-1-7-30(42(76)61-31(9-4-20-57-49(52)53)44(78)65-35(25-68)45(79)64-34(48(82)83)23-27-12-14-28(70)15-13-27)60-38(71)24-59-40(74)33(16-17-39(72)73)62-43(77)32(10-5-21-58-50(54)55)63-46(80)37-11-6-22-67(37)47(81)36(26-69)66-41(75)29-8-3-19-56-29/h12-15,29-37,56,68-70H,1-11,16-26,51H2,(H,59,74)(H,60,71)(H,61,76)(H,62,77)(H,63,80)(H,64,79)(H,65,78)(H,66,75)(H,72,73)(H,82,83)(H4,52,53,57)(H4,54,55,58)/t29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
• InChIKey: WMZZABXLSGICRD-IZROAPMXSA-N
• XLogP: -7.64
• TPSA: 555.25 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.30
LogP ≤ 5	-7.64
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	18

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 (4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid (CID 10213971) is (4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid is NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is WMZZABXLSGICRD-IZROAPMXSA-N. The full InChI is InChI=1S/C50H81N17O16/c51-18-2-1-7-30(42(76)61-31(9-4-20-57-49(52)53)44(78)65-35(25-68)45(79)64-34(48(82)83)23-27-12-14-28(70)15-13-27)60-38(71)24-59-40(74)33(16-17-39(72)73)62-43(77)32(10-5-21-58-50(54)55)63-46(80)37-11-6-22-67(37)47(81)36(26-69)66-41(75)29-8-3-19-56-29/h12-15,29-37,56,68-70H,1-11,16-26,51H2,(H,59,74)(H,60,71)(H,61,76)(H,62,77)(H,63,80)(H,64,79)(H,65,78)(H,66,75)(H,72,73)(H,82,83)(H4,52,53,57)(H4,54,55,58)/t29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1.

What are the key properties of (4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1176.30 g/mol, XLogP of -7.64, 37 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10213971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).