(Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium

C28H44N9O7+ — CID 11017854

About (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium

(Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium (PubChem CID 11017854) has the molecular formula C28H44N9O7+ and a molecular weight of 618.72 g/mol. Its IUPAC name is (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium.

Molecular Properties

• Compound Name: (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium
• PubChem CID: 11017854
• Molecular Formula: C28H44N9O7+
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.34
• IUPAC Name: (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)/C(O)=C/[N+]#N
• InChI: InChI=1S/C28H43N9O7/c1-16(2)13-21(25(41)34-17(3)22(39)14-33-31)35-26(42)23(18(4)38)37-24(40)20(11-8-12-32-27(29)30)36-28(43)44-15-19-9-6-5-7-10-19/h5-7,9-10,14,16-18,20-21,23,38H,8,11-13,15H2,1-4H3,(H8-,29,30,32,34,35,36,37,39,40,41,42,43)/p+1/b22-14-/t17-,18+,20-,21-,23-/m0/s1
• InChIKey: MLLPMLOKQZBRRU-XBEZTSAFSA-O
• XLogP: 0.49
• TPSA: 258.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', '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 (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium?

The IUPAC name of (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium (CID 11017854) is (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium.

What is the SMILES notation for (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium?

The canonical SMILES for (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)/C(O)=C/[N+]#N.

What is the InChIKey of (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium?

The InChIKey is MLLPMLOKQZBRRU-XBEZTSAFSA-O. The full InChI is InChI=1S/C28H43N9O7/c1-16(2)13-21(25(41)34-17(3)22(39)14-33-31)35-26(42)23(18(4)38)37-24(40)20(11-8-12-32-27(29)30)36-28(43)44-15-19-9-6-5-7-10-19/h5-7,9-10,14,16-18,20-21,23,38H,8,11-13,15H2,1-4H3,(H8-,29,30,32,34,35,36,37,39,40,41,42,43)/p+1/b22-14-/t17-,18+,20-,21-,23-/m0/s1.

What are the key properties of (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium?

(Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium has a molecular weight of 618.72 g/mol, XLogP of 0.49, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium is sourced from PubChem (CID 11017854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).