(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid

C38H56N14O10 — CID 10373432

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid (PubChem CID 10373432) has the molecular formula C38H56N14O10 and a molecular weight of 868.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 10373432
• Molecular Formula: C38H56N14O10
• Molecular Weight: 868.95 g/mol
• Exact Mass: 868.43
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O
• InChI: InChI=1S/C38H56N14O10/c1-18(2)30(37(61)62)52-33(57)25(9-6-10-44-38(41)42)48-31(55)19(3)47-34(58)27(12-21-15-43-17-46-21)50-36(60)28(13-29(40)54)51-35(59)26(49-32(56)23(39)16-53)11-20-14-45-24-8-5-4-7-22(20)24/h4-5,7-8,14-15,17-19,23,25-28,30,45,53H,6,9-13,16,39H2,1-3H3,(H2,40,54)(H,43,46)(H,47,58)(H,48,55)(H,49,56)(H,50,60)(H,51,59)(H,52,57)(H,61,62)(H4,41,42,44)/t19-,23-,25-,26-,27-,28-,30-/m0/s1
• InChIKey: FISRSQQMNQLPDM-JWRHWBCUSA-N
• XLogP: -4.41
• TPSA: 410.11 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.95
LogP ≤ 5	-4.41
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	12

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 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid (CID 10373432) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is FISRSQQMNQLPDM-JWRHWBCUSA-N. The full InChI is InChI=1S/C38H56N14O10/c1-18(2)30(37(61)62)52-33(57)25(9-6-10-44-38(41)42)48-31(55)19(3)47-34(58)27(12-21-15-43-17-46-21)50-36(60)28(13-29(40)54)51-35(59)26(49-32(56)23(39)16-53)11-20-14-45-24-8-5-4-7-22(20)24/h4-5,7-8,14-15,17-19,23,25-28,30,45,53H,6,9-13,16,39H2,1-3H3,(H2,40,54)(H,43,46)(H,47,58)(H,48,55)(H,49,56)(H,50,60)(H,51,59)(H,52,57)(H,61,62)(H4,41,42,44)/t19-,23-,25-,26-,27-,28-,30-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 868.95 g/mol, XLogP of -4.41, 25 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10373432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).