5-N-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide

C28H42N10O5 — CID 102035715

About 5-N-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide

5-N-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide (PubChem CID 102035715) has the molecular formula C28H42N10O5 and a molecular weight of 598.71 g/mol. Its IUPAC name is 5-N-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide
• PubChem CID: 102035715
• Molecular Formula: C28H42N10O5
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.33
• IUPAC Name: 5-N-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide
• SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)c1ccc(C(=O)N=C(N)N)[nH]1
• InChI: InChI=1S/C28H42N10O5/c29-14-6-4-10-18(31)23(39)35-19(11-5-7-15-30)24(40)36-22(16-17-8-2-1-3-9-17)27(43)37-25(41)20-12-13-21(34-20)26(42)38-28(32)33/h1-3,8-9,12-13,18-19,22,34H,4-7,10-11,14-16,29-31H2,(H,35,39)(H,36,40)(H,37,41,43)(H4,32,33,38,42)/t18-,19-,22-/m0/s1
• InChIKey: WLCDEOVEIBZCRZ-IPJJNNNSSA-N
• XLogP: -1.52
• TPSA: 279.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	9
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 5-N-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide?

The IUPAC name of 5-N-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide (CID 102035715) is 5-N-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide.

What is the SMILES notation for 5-N-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide?

The canonical SMILES for 5-N-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide is NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)c1ccc(C(=O)N=C(N)N)[nH]1.

What is the InChIKey of 5-N-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide?

The InChIKey is WLCDEOVEIBZCRZ-IPJJNNNSSA-N. The full InChI is InChI=1S/C28H42N10O5/c29-14-6-4-10-18(31)23(39)35-19(11-5-7-15-30)24(40)36-22(16-17-8-2-1-3-9-17)27(43)37-25(41)20-12-13-21(34-20)26(42)38-28(32)33/h1-3,8-9,12-13,18-19,22,34H,4-7,10-11,14-16,29-31H2,(H,35,39)(H,36,40)(H,37,41,43)(H4,32,33,38,42)/t18-,19-,22-/m0/s1.

What are the key properties of 5-N-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide?

5-N-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 598.71 g/mol, XLogP of -1.52, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 102035715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).