(2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide

C17H28N4O4 — CID 70876952

IUPAC(2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide
SMILESCC(C)[C@H]1/C=C/C(=O)NCC/C=C/[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N1
InChIInChI=1S/C17H28N4O4/c1-10(2)12-7-8-14(23)19-9-5-4-6-13(16(24)20-12)21-17(25)15(18)11(3)22/h4,6-8,10-13,15,22H,5,9,18H2,1-3H3,(H,19,23)(H,20,24)(H,21,25)/b6-4+,8-7+/t11-,12-,13+,15+/m1/s1
InChIKeyXHRBSAQUNCQPSD-TYUXJFNQSA-N
MW352.44 g/mol
LogP-1.05
Rot. Bonds4

About (2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide

(2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide (PubChem CID 70876952) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is (2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide
PubChem CID70876952
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name(2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide
SMILESCC(C)[C@H]1/C=C/C(=O)NCC/C=C/[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N1
InChIInChI=1S/C17H28N4O4/c1-10(2)12-7-8-14(23)19-9-5-4-6-13(16(24)20-12)21-17(25)15(18)11(3)22/h4,6-8,10-13,15,22H,5,9,18H2,1-3H3,(H,19,23)(H,20,24)(H,21,25)/b6-4+,8-7+/t11-,12-,13+,15+/m1/s1
InChIKeyXHRBSAQUNCQPSD-TYUXJFNQSA-N
XLogP-1.05
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-1.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 75236505
2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 139585986
2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide
CID 123979506
N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-thiophen-3-ylpropan-2-yl]decanamide
CID 122193070
N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide
CID 122193074
(3E,5S,8S,10S)-8-amino-10-hydroxy-5-propan-2-yl-1,6-diazacyclododec-3-ene-2,7-dione
CID 170368786
11-amino-1-oxo-8-propan-2-yl-1λ4-thia-4,9-diazacyclododec-6-ene-5,10-dione
CID 75987468
(2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide
CID 122193073
(6E,8S,11S,12E)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione
CID 89433162
(2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
CID 132561077
2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 162889312
2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid
CID 163062299

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide (CID 70876952) is (2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide is CC(C)[C@H]1/C=C/C(=O)NCC/C=C/[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N1.
What is the InChIKey of (2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide?
The InChIKey is XHRBSAQUNCQPSD-TYUXJFNQSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-10(2)12-7-8-14(23)19-9-5-4-6-13(16(24)20-12)21-17(25)15(18)11(3)22/h4,6-8,10-13,15,22H,5,9,18H2,1-3H3,(H,19,23)(H,20,24)(H,21,25)/b6-4+,8-7+/t11-,12-,13+,15+/m1/s1.
What are the key properties of (2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide?
(2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide has a molecular weight of 352.44 g/mol, XLogP of -1.05, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide is sourced from PubChem (CID 70876952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).