N-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide

C29H32N6O6 — CID 169306695

IUPACN-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide
SMILESCOc1cccc2[nH]cc(C(=O)N[C@H](C(=O)N[C@@H](CN3CCNC3=O)C(=O)C(=O)NCc3ccccc3)C3CC3)c12
InChIInChI=1S/C29H32N6O6/c1-41-22-9-5-8-20-23(22)19(15-31-20)26(37)34-24(18-10-11-18)27(38)33-21(16-35-13-12-30-29(35)40)25(36)28(39)32-14-17-6-3-2-4-7-17/h2-9,15,18,21,24,31H,10-14,16H2,1H3,(H,30,40)(H,32,39)(H,33,38)(H,34,37)/t21-,24-/m0/s1
InChIKeyDMQVCLBEDRUJCS-URXFXBBRSA-N
MW560.61 g/mol
LogP1.08
Rot. Bonds12

About N-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide

N-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide (PubChem CID 169306695) has the molecular formula C29H32N6O6 and a molecular weight of 560.61 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide
PubChem CID169306695
Molecular FormulaC29H32N6O6
Molecular Weight560.61 g/mol
Exact Mass560.24
IUPAC NameN-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide
SMILESCOc1cccc2[nH]cc(C(=O)N[C@H](C(=O)N[C@@H](CN3CCNC3=O)C(=O)C(=O)NCc3ccccc3)C3CC3)c12
InChIInChI=1S/C29H32N6O6/c1-41-22-9-5-8-20-23(22)19(15-31-20)26(37)34-24(18-10-11-18)27(38)33-21(16-35-13-12-30-29(35)40)25(36)28(39)32-14-17-6-3-2-4-7-17/h2-9,15,18,21,24,31H,10-14,16H2,1H3,(H,30,40)(H,32,39)(H,33,38)(H,34,37)/t21-,24-/m0/s1
InChIKeyDMQVCLBEDRUJCS-URXFXBBRSA-N
XLogP1.08
TPSA161.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 169306716
4-methoxy-N-[3-methyl-1-[[4-(2-methylpropylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 170307336
methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate
CID 53419524
4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
CID 120537179
N-(1-cyclopropyl-3-hydroxypropyl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110007760
3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide
CID 156831758
3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 120525846
N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dimethoxy-1H-indole-2-carboxamide
CID 146362957
(3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 166936686
(2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 26367416
(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide
CID 167254903
2-(4-fluorophenyl)-1-(4-methoxy-1H-indol-3-yl)ethanone
CID 83164264

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide (CID 169306695) is N-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide is COc1cccc2[nH]cc(C(=O)N[C@H](C(=O)N[C@@H](CN3CCNC3=O)C(=O)C(=O)NCc3ccccc3)C3CC3)c12.
What is the InChIKey of N-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide?
The InChIKey is DMQVCLBEDRUJCS-URXFXBBRSA-N. The full InChI is InChI=1S/C29H32N6O6/c1-41-22-9-5-8-20-23(22)19(15-31-20)26(37)34-24(18-10-11-18)27(38)33-21(16-35-13-12-30-29(35)40)25(36)28(39)32-14-17-6-3-2-4-7-17/h2-9,15,18,21,24,31H,10-14,16H2,1H3,(H,30,40)(H,32,39)(H,33,38)(H,34,37)/t21-,24-/m0/s1.
What are the key properties of N-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide?
N-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide has a molecular weight of 560.61 g/mol, XLogP of 1.08, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxoimidazolidin-1-yl)butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-4-methoxy-1H-indole-3-carboxamide is sourced from PubChem (CID 169306695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).