benzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

C32H48N6O10 — CID 142827717

IUPACbenzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)C[C@H](NC(=O)C1CCCN1C(=O)CNC(=O)C(C)NC(=O)CNC(=O)OCc1ccccc1)C(=O)NC1CC(O)OC(C)C1O
InChIInChI=1S/C32H48N6O10/c1-18(2)13-23(30(44)36-22-14-27(41)48-20(4)28(22)42)37-31(45)24-11-8-12-38(24)26(40)16-33-29(43)19(3)35-25(39)15-34-32(46)47-17-21-9-6-5-7-10-21/h5-7,9-10,18-20,22-24,27-28,41-42H,8,11-17H2,1-4H3,(H,33,43)(H,34,46)(H,35,39)(H,36,44)(H,37,45)/t19?,20?,22?,23-,24?,27?,28?/m0/s1
InChIKeyCKXCYPAJJSBKDA-BVVLRJMQSA-N
MW676.77 g/mol
LogP-0.97
Rot. Bonds14

About benzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 142827717) has the molecular formula C32H48N6O10 and a molecular weight of 676.77 g/mol. Its IUPAC name is benzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID142827717
Molecular FormulaC32H48N6O10
Molecular Weight676.77 g/mol
Exact Mass676.34
IUPAC Namebenzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)C[C@H](NC(=O)C1CCCN1C(=O)CNC(=O)C(C)NC(=O)CNC(=O)OCc1ccccc1)C(=O)NC1CC(O)OC(C)C1O
InChIInChI=1S/C32H48N6O10/c1-18(2)13-23(30(44)36-22-14-27(41)48-20(4)28(22)42)37-31(45)24-11-8-12-38(24)26(40)16-33-29(43)19(3)35-25(39)15-34-32(46)47-17-21-9-6-5-7-10-21/h5-7,9-10,18-20,22-24,27-28,41-42H,8,11-17H2,1-4H3,(H,33,43)(H,34,46)(H,35,39)(H,36,44)(H,37,45)/t19?,20?,22?,23-,24?,27?,28?/m0/s1
InChIKeyCKXCYPAJJSBKDA-BVVLRJMQSA-N
XLogP-0.97
TPSA224.73 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.77
LogP ≤ 5-0.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
methyl (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 98150484
methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 124772891
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid
CID 102092572
(2S)-3-phenyl-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71374608
CID 67333595
CID 67333595
CID 67333591
CID 67333591
benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 129449829
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 24803212
methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate
CID 163199667

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (CID 142827717) is benzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is CC(C)C[C@H](NC(=O)C1CCCN1C(=O)CNC(=O)C(C)NC(=O)CNC(=O)OCc1ccccc1)C(=O)NC1CC(O)OC(C)C1O.
What is the InChIKey of benzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is CKXCYPAJJSBKDA-BVVLRJMQSA-N. The full InChI is InChI=1S/C32H48N6O10/c1-18(2)13-23(30(44)36-22-14-27(41)48-20(4)28(22)42)37-31(45)24-11-8-12-38(24)26(40)16-33-29(43)19(3)35-25(39)15-34-32(46)47-17-21-9-6-5-7-10-21/h5-7,9-10,18-20,22-24,27-28,41-42H,8,11-17H2,1-4H3,(H,33,43)(H,34,46)(H,35,39)(H,36,44)(H,37,45)/t19?,20?,22?,23-,24?,27?,28?/m0/s1.
What are the key properties of benzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 676.77 g/mol, XLogP of -0.97, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 142827717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).