benzyl N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate

C33H44N4O7 — CID 10698950

IUPACbenzyl N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/m0/s1
InChIKeyXGOULJOKRIZKRT-UWDVWBIHSA-N
MW608.74 g/mol
LogP3.95
Rot. Bonds13

About benzyl N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 10698950) has the molecular formula C33H44N4O7 and a molecular weight of 608.74 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate
PubChem CID10698950
Molecular FormulaC33H44N4O7
Molecular Weight608.74 g/mol
Exact Mass608.32
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/m0/s1
InChIKeyXGOULJOKRIZKRT-UWDVWBIHSA-N
XLogP3.95
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate (CID 10698950) is benzyl N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate?
The InChIKey is XGOULJOKRIZKRT-UWDVWBIHSA-N. The full InChI is InChI=1S/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 608.74 g/mol, XLogP of 3.95, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10698950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).