(2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

C29H28N4O4 — CID 40826267

IUPAC(2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccco1
InChIInChI=1S/C29H28N4O4/c1-16(2)24(28(35)30-15-17-8-7-13-37-17)32-27(34)23-14-21-18-9-5-6-12-22(18)31-25(21)26-19-10-3-4-11-20(19)29(36)33(23)26/h3-13,16,23-24,26,31H,14-15H2,1-2H3,(H,30,35)(H,32,34)/t23-,24-,26-/m0/s1
InChIKeyDODGIKBZQUJVDU-GNKBHMEESA-N
MW496.57 g/mol
LogP3.69
Rot. Bonds6

About (2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

(2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (PubChem CID 40826267) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is (2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.

Molecular Properties

Compound Name(2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
PubChem CID40826267
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name(2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccco1
InChIInChI=1S/C29H28N4O4/c1-16(2)24(28(35)30-15-17-8-7-13-37-17)32-27(34)23-14-21-18-9-5-6-12-22(18)31-25(21)26-19-10-3-4-11-20(19)29(36)33(23)26/h3-13,16,23-24,26,31H,14-15H2,1-2H3,(H,30,35)(H,32,34)/t23-,24-,26-/m0/s1
InChIKeyDODGIKBZQUJVDU-GNKBHMEESA-N
XLogP3.69
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 73256459
(2R,11R)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 124648250
(2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 124861707
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 4838725
(2R,11S)-N-[(2S,3R)-1-(butylamino)-3-methyl-1-oxopentan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 40826403
(2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 95373408
N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 4967937
(2S,11S)-N-[(2S,3R)-1-(cyclopropylamino)-3-methyl-1-oxopentan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 40826243
(2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 7094431
(2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 95373586
(2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 7094983
(2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 40825352

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The IUPAC name of (2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (CID 40826267) is (2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.
What is the SMILES notation for (2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The canonical SMILES for (2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccco1.
What is the InChIKey of (2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The InChIKey is DODGIKBZQUJVDU-GNKBHMEESA-N. The full InChI is InChI=1S/C29H28N4O4/c1-16(2)24(28(35)30-15-17-8-7-13-37-17)32-27(34)23-14-21-18-9-5-6-12-22(18)31-25(21)26-19-10-3-4-11-20(19)29(36)33(23)26/h3-13,16,23-24,26,31H,14-15H2,1-2H3,(H,30,35)(H,32,34)/t23-,24-,26-/m0/s1.
What are the key properties of (2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
(2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is sourced from PubChem (CID 40826267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).