benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate

C32H48N6O8 — CID 134313939

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CN1CCOCC1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
InChIInChI=1S/C32H48N6O8/c1-20(2)16-25(29(41)35-24(17-23-10-11-33-28(23)40)27(39)31(43)34-21(3)4)36-30(42)26(18-38-12-14-45-15-13-38)37-32(44)46-19-22-8-6-5-7-9-22/h5-9,20-21,23-26H,10-19H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,37,44)/t23-,24-,25-,26-/m0/s1
InChIKeyQPWPPKQBNBGAKA-CQJMVLFOSA-N
MW644.77 g/mol
LogP0.25
Rot. Bonds16

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate (PubChem CID 134313939) has the molecular formula C32H48N6O8 and a molecular weight of 644.77 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate
PubChem CID134313939
Molecular FormulaC32H48N6O8
Molecular Weight644.77 g/mol
Exact Mass644.35
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CN1CCOCC1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
InChIInChI=1S/C32H48N6O8/c1-20(2)16-25(29(41)35-24(17-23-10-11-33-28(23)40)27(39)31(43)34-21(3)4)36-30(42)26(18-38-12-14-45-15-13-38)37-32(44)46-19-22-8-6-5-7-9-22/h5-9,20-21,23-26H,10-19H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,37,44)/t23-,24-,25-,26-/m0/s1
InChIKeyQPWPPKQBNBGAKA-CQJMVLFOSA-N
XLogP0.25
TPSA184.27 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.77
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate (CID 134313939) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CN1CCOCC1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is QPWPPKQBNBGAKA-CQJMVLFOSA-N. The full InChI is InChI=1S/C32H48N6O8/c1-20(2)16-25(29(41)35-24(17-23-10-11-33-28(23)40)27(39)31(43)34-21(3)4)36-30(42)26(18-38-12-14-45-15-13-38)37-32(44)46-19-22-8-6-5-7-9-22/h5-9,20-21,23-26H,10-19H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,37,44)/t23-,24-,25-,26-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 644.77 g/mol, XLogP of 0.25, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 134313939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).