methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate

C29H33N7O7 — CID 70024061

IUPACmethyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CN1C(=O)NC2(CCN(C(=O)CCNc3nc4ccccc4[nH]3)CC2)C1=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H33N7O7/c1-42-24(38)22(33-28(41)43-18-19-7-3-2-4-8-19)17-36-25(39)29(34-27(36)40)12-15-35(16-13-29)23(37)11-14-30-26-31-20-9-5-6-10-21(20)32-26/h2-10,22H,11-18H2,1H3,(H,33,41)(H,34,40)(H2,30,31,32)/t22-/m0/s1
InChIKeyHGFRJDFWMUXPNP-QFIPXVFZSA-N
MW591.63 g/mol
LogP1.75
Rot. Bonds10

About methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 70024061) has the molecular formula C29H33N7O7 and a molecular weight of 591.63 g/mol. Its IUPAC name is methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID70024061
Molecular FormulaC29H33N7O7
Molecular Weight591.63 g/mol
Exact Mass591.24
IUPAC Namemethyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CN1C(=O)NC2(CCN(C(=O)CCNc3nc4ccccc4[nH]3)CC2)C1=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H33N7O7/c1-42-24(38)22(33-28(41)43-18-19-7-3-2-4-8-19)17-36-25(39)29(34-27(36)40)12-15-35(16-13-29)23(37)11-14-30-26-31-20-9-5-6-10-21(20)32-26/h2-10,22H,11-18H2,1H3,(H,33,41)(H,34,40)(H2,30,31,32)/t22-/m0/s1
InChIKeyHGFRJDFWMUXPNP-QFIPXVFZSA-N
XLogP1.75
TPSA175.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.63
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70024075
3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22993657
benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10670243
2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137264057
3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 91931231
benzyl N-[(2S)-1-oxo-1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]propan-2-yl]carbamate
CID 18157233
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
benzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
CID 70024337
3-(1H-benzimidazol-2-ylamino)-N-propan-2-ylpropanamide
CID 113341898
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
(2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 66672073
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate (CID 70024061) is methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](CN1C(=O)NC2(CCN(C(=O)CCNc3nc4ccccc4[nH]3)CC2)C1=O)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is HGFRJDFWMUXPNP-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H33N7O7/c1-42-24(38)22(33-28(41)43-18-19-7-3-2-4-8-19)17-36-25(39)29(34-27(36)40)12-15-35(16-13-29)23(37)11-14-30-26-31-20-9-5-6-10-21(20)32-26/h2-10,22H,11-18H2,1H3,(H,33,41)(H,34,40)(H2,30,31,32)/t22-/m0/s1.
What are the key properties of methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 591.63 g/mol, XLogP of 1.75, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 70024061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).