(2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C27H42N10O7 — CID 129449915

About (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 129449915) has the molecular formula C27H42N10O7 and a molecular weight of 618.70 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 129449915
• Molecular Formula: C27H42N10O7
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.32
• IUPAC Name: (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C27H42N10O7/c1-13(23(41)36-19(22(29)40)10-15-11-33-17-7-4-3-6-16(15)17)34-25(43)20(12-38)37-24(42)18(8-5-9-32-27(30)31)35-26(44)21(28)14(2)39/h3-4,6-7,11,13-14,18-21,33,38-39H,5,8-10,12,28H2,1-2H3,(H2,29,40)(H,34,43)(H,35,44)(H,36,41)(H,37,42)(H4,30,31,32)/t13-,14+,18-,19+,20-,21+/m0/s1
• InChIKey: LNQSOPRLNRSQRD-RSEMWIDTSA-N
• XLogP: -4.09
• TPSA: 306.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	-4.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	9

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-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 129449915) is (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is LNQSOPRLNRSQRD-RSEMWIDTSA-N. The full InChI is InChI=1S/C27H42N10O7/c1-13(23(41)36-19(22(29)40)10-15-11-33-17-7-4-3-6-16(15)17)34-25(43)20(12-38)37-24(42)18(8-5-9-32-27(30)31)35-26(44)21(28)14(2)39/h3-4,6-7,11,13-14,18-21,33,38-39H,5,8-10,12,28H2,1-2H3,(H2,29,40)(H,34,43)(H,35,44)(H,36,41)(H,37,42)(H4,30,31,32)/t13-,14+,18-,19+,20-,21+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 618.70 g/mol, XLogP of -4.09, 17 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 129449915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).