benzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate

C26H37N5O8 — CID 118687271

IUPACbenzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCN(C(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)O)C1)C(N)=O
InChIInChI=1S/C26H37N5O8/c1-15(32)20(22(27)34)28-23(35)19-9-6-11-31(19)24(36)18-10-12-30(13-18)25(37)21(16(2)33)29-26(38)39-14-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-21,32-33H,6,9-14H2,1-2H3,(H2,27,34)(H,28,35)(H,29,38)/t15-,16-,18+,19+,20+,21+/m1/s1
InChIKeyWTZMHBNGUWJPRY-HDHGSYJOSA-N
MW547.61 g/mol
LogP-1.15
Rot. Bonds10

About benzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate

benzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 118687271) has the molecular formula C26H37N5O8 and a molecular weight of 547.61 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
PubChem CID118687271
Molecular FormulaC26H37N5O8
Molecular Weight547.61 g/mol
Exact Mass547.26
IUPAC Namebenzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCN(C(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)O)C1)C(N)=O
InChIInChI=1S/C26H37N5O8/c1-15(32)20(22(27)34)28-23(35)19-9-6-11-31(19)24(36)18-10-12-30(13-18)25(37)21(16(2)33)29-26(38)39-14-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-21,32-33H,6,9-14H2,1-2H3,(H2,27,34)(H,28,35)(H,29,38)/t15-,16-,18+,19+,20+,21+/m1/s1
InChIKeyWTZMHBNGUWJPRY-HDHGSYJOSA-N
XLogP-1.15
TPSA191.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

[(2S,3R)-1-[(3R)-3-[(2R)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamic acid
CID 130238026
(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 130238004
benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 56845611
(2S,3R)-2-amino-3-hydroxybutanamide;benzyl (2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;methane;(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 160836518
benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10696687
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
benzyl (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 150631043
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70045855
benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate (CID 118687271) is benzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate is C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCN(C(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)O)C1)C(N)=O.
What is the InChIKey of benzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The InChIKey is WTZMHBNGUWJPRY-HDHGSYJOSA-N. The full InChI is InChI=1S/C26H37N5O8/c1-15(32)20(22(27)34)28-23(35)19-9-6-11-31(19)24(36)18-10-12-30(13-18)25(37)21(16(2)33)29-26(38)39-14-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-21,32-33H,6,9-14H2,1-2H3,(H2,27,34)(H,28,35)(H,29,38)/t15-,16-,18+,19+,20+,21+/m1/s1.
What are the key properties of benzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 547.61 g/mol, XLogP of -1.15, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118687271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).