(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

C49H80N16O14S2 — CID 10312975

About (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (PubChem CID 10312975) has the molecular formula C49H80N16O14S2 and a molecular weight of 1181.41 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10312975
• Molecular Formula: C49H80N16O14S2
• Molecular Weight: 1181.41 g/mol
• Exact Mass: 1180.55
• IUPAC Name: (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
• InChI: InChI=1S/C49H80N16O14S2/c1-25(66)39(65-43(73)32(15-17-38(68)69)60-44(74)34(62-40(70)28(52)10-4-6-18-50)21-26-22-57-29-11-3-2-9-27(26)29)47(77)64-36(24-81)46(76)63-35(23-80)45(75)59-31(13-8-20-56-49(54)55)41(71)58-30(12-5-7-19-51)42(72)61-33(48(78)79)14-16-37(53)67/h2-3,9,11,22,25,28,30-36,39,57,66,80-81H,4-8,10,12-21,23-24,50-52H2,1H3,(H2,53,67)(H,58,71)(H,59,75)(H,60,74)(H,61,72)(H,62,70)(H,63,76)(H,64,77)(H,65,73)(H,68,69)(H,78,79)(H4,54,55,56)/t25-,28+,30+,31+,32+,33+,34+,35+,36+,39+/m1/s1
• InChIKey: YEKJBVSZGRVIHG-IGONKAPCSA-N
• XLogP: -5.32
• TPSA: 528.97 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.41
LogP ≤ 5	-5.32
H-Bond Donors ≤ 5	20
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (CID 10312975) is (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The InChIKey is YEKJBVSZGRVIHG-IGONKAPCSA-N. The full InChI is InChI=1S/C49H80N16O14S2/c1-25(66)39(65-43(73)32(15-17-38(68)69)60-44(74)34(62-40(70)28(52)10-4-6-18-50)21-26-22-57-29-11-3-2-9-27(26)29)47(77)64-36(24-81)46(76)63-35(23-80)45(75)59-31(13-8-20-56-49(54)55)41(71)58-30(12-5-7-19-51)42(72)61-33(48(78)79)14-16-37(53)67/h2-3,9,11,22,25,28,30-36,39,57,66,80-81H,4-8,10,12-21,23-24,50-52H2,1H3,(H2,53,67)(H,58,71)(H,59,75)(H,60,74)(H,61,72)(H,62,70)(H,63,76)(H,64,77)(H,65,73)(H,68,69)(H,78,79)(H4,54,55,56)/t25-,28+,30+,31+,32+,33+,34+,35+,36+,39+/m1/s1.

What are the key properties of (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1181.41 g/mol, XLogP of -5.32, 40 rotatable bonds, 20 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10312975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).