(2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide

C30H48N4O6 — CID 177261496

IUPAC(2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide
SMILESC[C@H]1/C=C\C(=O)NCC[C@H](O)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/C=C/CCCCCC2CCCC2)[C@@H](C)O)C(=O)N1
InChIInChI=1S/C30H48N4O6/c1-21-16-17-26(37)31-19-18-24(36)20-25(29(39)32-21)33-30(40)28(22(2)35)34-27(38)15-9-7-5-3-4-6-8-12-23-13-10-11-14-23/h5,7,9,15-17,21-25,28,35-36H,3-4,6,8,10-14,18-20H2,1-2H3,(H,31,37)(H,32,39)(H,33,40)(H,34,38)/b7-5+,15-9+,17-16-/t21-,22+,24-,25-,28-/m0/s1
InChIKeyRMPRPIZRVDTDJK-BZSNYXCCSA-N
MW560.74 g/mol
LogP1.92
Rot. Bonds12

About (2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide

(2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide (PubChem CID 177261496) has the molecular formula C30H48N4O6 and a molecular weight of 560.74 g/mol. Its IUPAC name is (2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide
PubChem CID177261496
Molecular FormulaC30H48N4O6
Molecular Weight560.74 g/mol
Exact Mass560.36
IUPAC Name(2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide
SMILESC[C@H]1/C=C\C(=O)NCC[C@H](O)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/C=C/CCCCCC2CCCC2)[C@@H](C)O)C(=O)N1
InChIInChI=1S/C30H48N4O6/c1-21-16-17-26(37)31-19-18-24(36)20-25(29(39)32-21)33-30(40)28(22(2)35)34-27(38)15-9-7-5-3-4-6-8-12-23-13-10-11-14-23/h5,7,9,15-17,21-25,28,35-36H,3-4,6,8,10-14,18-20H2,1-2H3,(H,31,37)(H,32,39)(H,33,40)(H,34,38)/b7-5+,15-9+,17-16-/t21-,22+,24-,25-,28-/m0/s1
InChIKeyRMPRPIZRVDTDJK-BZSNYXCCSA-N
XLogP1.92
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 51.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide?
The IUPAC name of (2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide (CID 177261496) is (2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide?
The canonical SMILES for (2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide is C[C@H]1/C=C\C(=O)NCC[C@H](O)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/C=C/CCCCCC2CCCC2)[C@@H](C)O)C(=O)N1.
What is the InChIKey of (2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide?
The InChIKey is RMPRPIZRVDTDJK-BZSNYXCCSA-N. The full InChI is InChI=1S/C30H48N4O6/c1-21-16-17-26(37)31-19-18-24(36)20-25(29(39)32-21)33-30(40)28(22(2)35)34-27(38)15-9-7-5-3-4-6-8-12-23-13-10-11-14-23/h5,7,9,15-17,21-25,28,35-36H,3-4,6,8,10-14,18-20H2,1-2H3,(H,31,37)(H,32,39)(H,33,40)(H,34,38)/b7-5+,15-9+,17-16-/t21-,22+,24-,25-,28-/m0/s1.
What are the key properties of (2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide?
(2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide has a molecular weight of 560.74 g/mol, XLogP of 1.92, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide is sourced from PubChem (CID 177261496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).