(2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide

C29H46N6O8 — CID 24886223

About (2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide

(2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide (PubChem CID 24886223) has the molecular formula C29H46N6O8 and a molecular weight of 606.72 g/mol. Its IUPAC name is (2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide
• PubChem CID: 24886223
• Molecular Formula: C29H46N6O8
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.34
• IUPAC Name: (2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)N[C@H](CO)CCCN=C(N)N)C[C@@H]2OC[C@@H](O)C[C@@H]21
• InChI: InChI=1S/C29H46N6O8/c1-16(2)10-21(34-27(41)24(39)11-17-5-7-19(37)8-6-17)28(42)35-22-12-20(38)15-43-25(22)13-23(35)26(40)33-18(14-36)4-3-9-32-29(30)31/h5-8,16,18,20-25,36-39H,3-4,9-15H2,1-2H3,(H,33,40)(H,34,41)(H4,30,31,32)/t18-,20-,21+,22-,23-,24+,25-/m0/s1
• InChIKey: YACVMMWFSSIHJI-VKGJCCHKSA-N
• XLogP: -1.52
• TPSA: 233.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	8
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,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide?

The IUPAC name of (2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide (CID 24886223) is (2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide.

What is the SMILES notation for (2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide?

The canonical SMILES for (2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide is CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)N[C@H](CO)CCCN=C(N)N)C[C@@H]2OC[C@@H](O)C[C@@H]21.

What is the InChIKey of (2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide?

The InChIKey is YACVMMWFSSIHJI-VKGJCCHKSA-N. The full InChI is InChI=1S/C29H46N6O8/c1-16(2)10-21(34-27(41)24(39)11-17-5-7-19(37)8-6-17)28(42)35-22-12-20(38)15-43-25(22)13-23(35)26(40)33-18(14-36)4-3-9-32-29(30)31/h5-8,16,18,20-25,36-39H,3-4,9-15H2,1-2H3,(H,33,40)(H,34,41)(H4,30,31,32)/t18-,20-,21+,22-,23-,24+,25-/m0/s1.

What are the key properties of (2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide?

(2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide has a molecular weight of 606.72 g/mol, XLogP of -1.52, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide is sourced from PubChem (CID 24886223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).