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

C29H48N4O6 — CID 6505323

IUPAC(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide
SMILESCCCCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O)[C@@H](C)O
InChIInChI=1S/C29H48N4O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(37)33-27(22(3)34)29(39)32-24-20-23(35)18-19-30-25(36)17-16-21(2)31-28(24)38/h12-17,21-24,27,34-35H,4-11,18-20H2,1-3H3,(H,30,36)(H,31,38)(H,32,39)(H,33,37)/b13-12+,15-14+,17-16+/t21-,22+,23-,24-,27-/m0/s1
InChIKeyUHXDSKADPILIPT-OUVMIKFVSA-N
MW548.73 g/mol
LogP1.92
Rot. Bonds14

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

(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide (PubChem CID 6505323) has the molecular formula C29H48N4O6 and a molecular weight of 548.73 g/mol. Its IUPAC name is (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide
PubChem CID6505323
Molecular FormulaC29H48N4O6
Molecular Weight548.73 g/mol
Exact Mass548.36
IUPAC Name(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide
SMILESCCCCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O)[C@@H](C)O
InChIInChI=1S/C29H48N4O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(37)33-27(22(3)34)29(39)32-24-20-23(35)18-19-30-25(36)17-16-21(2)31-28(24)38/h12-17,21-24,27,34-35H,4-11,18-20H2,1-3H3,(H,30,36)(H,31,38)(H,32,39)(H,33,37)/b13-12+,15-14+,17-16+/t21-,22+,23-,24-,27-/m0/s1
InChIKeyUHXDSKADPILIPT-OUVMIKFVSA-N
XLogP1.92
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
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)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide (CID 6505323) is (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide is CCCCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O)[C@@H](C)O.
What is the InChIKey of (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide?
The InChIKey is UHXDSKADPILIPT-OUVMIKFVSA-N. The full InChI is InChI=1S/C29H48N4O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(37)33-27(22(3)34)29(39)32-24-20-23(35)18-19-30-25(36)17-16-21(2)31-28(24)38/h12-17,21-24,27,34-35H,4-11,18-20H2,1-3H3,(H,30,36)(H,31,38)(H,32,39)(H,33,37)/b13-12+,15-14+,17-16+/t21-,22+,23-,24-,27-/m0/s1.
What are the key properties of (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide?
(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide has a molecular weight of 548.73 g/mol, XLogP of 1.92, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide is sourced from PubChem (CID 6505323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).