(2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide

C29H51N5O4 — CID 90055426

IUPAC(2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide
SMILESCCCCCCCCCCCCNC(=O)N[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C)NC1=O)C(C)C
InChIInChI=1S/C29H51N5O4/c1-5-6-7-8-9-10-11-12-13-15-21-31-29(38)34-26(22(2)3)28(37)33-24-17-14-16-20-30-25(35)19-18-23(4)32-27(24)36/h14,17-19,22-24,26H,5-13,15-16,20-21H2,1-4H3,(H,30,35)(H,32,36)(H,33,37)(H2,31,34,38)/b17-14+,19-18+/t23-,24-,26-/m0/s1
InChIKeyTXNDCVCDINQHIX-OEXOOWIWSA-N
MW533.76 g/mol
LogP3.85
Rot. Bonds15

About (2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide

(2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide (PubChem CID 90055426) has the molecular formula C29H51N5O4 and a molecular weight of 533.76 g/mol. Its IUPAC name is (2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide
PubChem CID90055426
Molecular FormulaC29H51N5O4
Molecular Weight533.76 g/mol
Exact Mass533.39
IUPAC Name(2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide
SMILESCCCCCCCCCCCCNC(=O)N[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C)NC1=O)C(C)C
InChIInChI=1S/C29H51N5O4/c1-5-6-7-8-9-10-11-12-13-15-21-31-29(38)34-26(22(2)3)28(37)33-24-17-14-16-20-30-25(35)19-18-23(4)32-27(24)36/h14,17-19,22-24,26H,5-13,15-16,20-21H2,1-4H3,(H,30,35)(H,32,36)(H,33,37)(H2,31,34,38)/b17-14+,19-18+/t23-,24-,26-/m0/s1
InChIKeyTXNDCVCDINQHIX-OEXOOWIWSA-N
XLogP3.85
TPSA128.43 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.76
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide?
The IUPAC name of (2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide (CID 90055426) is (2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide.
What is the SMILES notation for (2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide?
The canonical SMILES for (2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide is CCCCCCCCCCCCNC(=O)N[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C)NC1=O)C(C)C.
What is the InChIKey of (2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide?
The InChIKey is TXNDCVCDINQHIX-OEXOOWIWSA-N. The full InChI is InChI=1S/C29H51N5O4/c1-5-6-7-8-9-10-11-12-13-15-21-31-29(38)34-26(22(2)3)28(37)33-24-17-14-16-20-30-25(35)19-18-23(4)32-27(24)36/h14,17-19,22-24,26H,5-13,15-16,20-21H2,1-4H3,(H,30,35)(H,32,36)(H,33,37)(H2,31,34,38)/b17-14+,19-18+/t23-,24-,26-/m0/s1.
What are the key properties of (2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide?
(2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide has a molecular weight of 533.76 g/mol, XLogP of 3.85, 15 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide is sourced from PubChem (CID 90055426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).