(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C27H41N11O6 — CID 11114764

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 11114764) has the molecular formula C27H41N11O6 and a molecular weight of 615.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 11114764
• Molecular Formula: C27H41N11O6
• Molecular Weight: 615.70 g/mol
• Exact Mass: 615.32
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• SMILES: C[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C27H41N11O6/c1-14(35-21(39)11-28)24(42)34-13-22(40)37-20(10-16-12-33-18-7-4-3-6-17(16)18)26(44)36-15(2)25(43)38-19(23(29)41)8-5-9-32-27(30)31/h3-4,6-7,12,14-15,19-20,33H,5,8-11,13,28H2,1-2H3,(H2,29,41)(H,34,42)(H,35,39)(H,36,44)(H,37,40)(H,38,43)(H4,30,31,32)/t14-,15-,19-,20-/m0/s1
• InChIKey: YWYBOMDYGCBYNI-SLUIBLPYSA-N
• XLogP: -3.70
• TPSA: 294.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.70
LogP ≤ 5	-3.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

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-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 11114764) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is C[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is YWYBOMDYGCBYNI-SLUIBLPYSA-N. The full InChI is InChI=1S/C27H41N11O6/c1-14(35-21(39)11-28)24(42)34-13-22(40)37-20(10-16-12-33-18-7-4-3-6-17(16)18)26(44)36-15(2)25(43)38-19(23(29)41)8-5-9-32-27(30)31/h3-4,6-7,12,14-15,19-20,33H,5,8-11,13,28H2,1-2H3,(H2,29,41)(H,34,42)(H,35,39)(H,36,44)(H,37,40)(H,38,43)(H4,30,31,32)/t14-,15-,19-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 615.70 g/mol, XLogP of -3.70, 17 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 11114764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).