(2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C51H70N18O18 — CID 177379463

About (2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 177379463) has the molecular formula C51H70N18O18 and a molecular weight of 1223.23 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 177379463
• Molecular Formula: C51H70N18O18
• Molecular Weight: 1223.23 g/mol
• Exact Mass: 1222.51
• IUPAC Name: (2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C51H70N18O18/c1-25(71)43(48(82)62-20-39(75)57-21-40(76)63-35(50(84)85)15-28-17-56-33-11-6-4-9-30(28)33)66-41(77)22-59-38(74)19-61-46(80)34(12-7-13-54-51(53)68-69(86)87)64-47(81)36(24-70)65-49(83)44(26(2)72)67-42(78)23-58-37(73)18-60-45(79)31(52)14-27-16-55-32-10-5-3-8-29(27)32/h3-6,8-11,16-17,25-26,31,34-36,43-44,55-56,70-72H,7,12-15,18-24,52H2,1-2H3,(H,57,75)(H,58,73)(H,59,74)(H,60,79)(H,61,80)(H,62,82)(H,63,76)(H,64,81)(H,65,83)(H,66,77)(H,67,78)(H,84,85)(H3,53,54,68)/t25-,26-,31+,34+,35+,36+,43+,44+/m1/s1
• InChIKey: PVFDXAKHAVEZLQ-MDIHRKAASA-N
• XLogP: -8.40
• TPSA: 569.24 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.23
LogP ≤ 5	-8.40
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	19

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 177379463) is (2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is C[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is PVFDXAKHAVEZLQ-MDIHRKAASA-N. The full InChI is InChI=1S/C51H70N18O18/c1-25(71)43(48(82)62-20-39(75)57-21-40(76)63-35(50(84)85)15-28-17-56-33-11-6-4-9-30(28)33)66-41(77)22-59-38(74)19-61-46(80)34(12-7-13-54-51(53)68-69(86)87)64-47(81)36(24-70)65-49(83)44(26(2)72)67-42(78)23-58-37(73)18-60-45(79)31(52)14-27-16-55-32-10-5-3-8-29(27)32/h3-6,8-11,16-17,25-26,31,34-36,43-44,55-56,70-72H,7,12-15,18-24,52H2,1-2H3,(H,57,75)(H,58,73)(H,59,74)(H,60,79)(H,61,80)(H,62,82)(H,63,76)(H,64,81)(H,65,83)(H,66,77)(H,67,78)(H,84,85)(H3,53,54,68)/t25-,26-,31+,34+,35+,36+,43+,44+/m1/s1.

What are the key properties of (2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1223.23 g/mol, XLogP of -8.40, 35 rotatable bonds, 20 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 177379463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).