(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid

C27H43N9O8 — CID 175980061

About (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 175980061) has the molecular formula C27H43N9O8 and a molecular weight of 621.70 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
• PubChem CID: 175980061
• Molecular Formula: C27H43N9O8
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.32
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C27H43N9O8/c28-11-5-4-9-19(35-23(40)17(29)13-16-7-2-1-3-8-16)25(42)36-18(10-6-12-32-27(30)31)24(41)33-15-21(37)34-20(26(43)44)14-22(38)39/h1-3,7-8,17-20H,4-6,9-15,28-29H2,(H,33,41)(H,34,37)(H,35,40)(H,36,42)(H,38,39)(H,43,44)(H4,30,31,32)/t17-,18+,19+,20+/m1/s1
• InChIKey: YDFDOYZUYVBSNU-FYQPLNBISA-N
• XLogP: -3.13
• TPSA: 307.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	10
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-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid (CID 175980061) is (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid is NCCCC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?

The InChIKey is YDFDOYZUYVBSNU-FYQPLNBISA-N. The full InChI is InChI=1S/C27H43N9O8/c28-11-5-4-9-19(35-23(40)17(29)13-16-7-2-1-3-8-16)25(42)36-18(10-6-12-32-27(30)31)24(41)33-15-21(37)34-20(26(43)44)14-22(38)39/h1-3,7-8,17-20H,4-6,9-15,28-29H2,(H,33,41)(H,34,37)(H,35,40)(H,36,42)(H,38,39)(H,43,44)(H4,30,31,32)/t17-,18+,19+,20+/m1/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?

(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 621.70 g/mol, XLogP of -3.13, 21 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 175980061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).