benzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C49H61N7O10 — CID 178077572

IUPACbenzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(C(=O)N2CCC3(CN(CCO[C@H]4C[C@@H](C(=O)N5CCO[C@H](c6ccccc6)C5)N(C(=O)[C@@H](NC(=O)OCc5ccccc5)C(C)(C)C)C4)C3)C2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C49H61N7O10/c1-48(2,3)42(51-47(62)66-29-33-11-7-5-8-12-33)45(60)56-27-36(26-38(56)44(59)53-22-24-65-40(28-53)34-13-9-6-10-14-34)64-23-21-52-30-49(31-52)18-20-54(32-49)43(58)35-15-16-39(63-4)37(25-35)55-19-17-41(57)50-46(55)61/h5-16,25,36,38,40,42H,17-24,26-32H2,1-4H3,(H,51,62)(H,50,57,61)/t36-,38-,40-,42+/m0/s1
InChIKeyPOJFDNNRZQYZFV-VHOCOVKESA-N
MW908.07 g/mol
LogP4.22
Rot. Bonds13

About benzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 178077572) has the molecular formula C49H61N7O10 and a molecular weight of 908.07 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID178077572
Molecular FormulaC49H61N7O10
Molecular Weight908.07 g/mol
Exact Mass907.45
IUPAC Namebenzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(C(=O)N2CCC3(CN(CCO[C@H]4C[C@@H](C(=O)N5CCO[C@H](c6ccccc6)C5)N(C(=O)[C@@H](NC(=O)OCc5ccccc5)C(C)(C)C)C4)C3)C2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C49H61N7O10/c1-48(2,3)42(51-47(62)66-29-33-11-7-5-8-12-33)45(60)56-27-36(26-38(56)44(59)53-22-24-65-40(28-53)34-13-9-6-10-14-34)64-23-21-52-30-49(31-52)18-20-54(32-49)43(58)35-15-16-39(63-4)37(25-35)55-19-17-41(57)50-46(55)61/h5-16,25,36,38,40,42H,17-24,26-32H2,1-4H3,(H,51,62)(H,50,57,61)/t36-,38-,40-,42+/m0/s1
InChIKeyPOJFDNNRZQYZFV-VHOCOVKESA-N
XLogP4.22
TPSA179.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.07
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze benzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 178077572) is benzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COc1ccc(C(=O)N2CCC3(CN(CCO[C@H]4C[C@@H](C(=O)N5CCO[C@H](c6ccccc6)C5)N(C(=O)[C@@H](NC(=O)OCc5ccccc5)C(C)(C)C)C4)C3)C2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of benzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is POJFDNNRZQYZFV-VHOCOVKESA-N. The full InChI is InChI=1S/C49H61N7O10/c1-48(2,3)42(51-47(62)66-29-33-11-7-5-8-12-33)45(60)56-27-36(26-38(56)44(59)53-22-24-65-40(28-53)34-13-9-6-10-14-34)64-23-21-52-30-49(31-52)18-20-54(32-49)43(58)35-15-16-39(63-4)37(25-35)55-19-17-41(57)50-46(55)61/h5-16,25,36,38,40,42H,17-24,26-32H2,1-4H3,(H,51,62)(H,50,57,61)/t36-,38-,40-,42+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 908.07 g/mol, XLogP of 4.22, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2S,4S)-4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.4]octan-2-yl]ethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 178077572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).