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-(4-fluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamate

C33H49FN6O7 — CID 134306141

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-(4-fluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CN1CCC(F)CC1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
InChIInChI=1S/C33H49FN6O7/c1-20(2)16-26(30(43)37-25(17-23-10-13-35-29(23)42)28(41)32(45)36-21(3)4)38-31(44)27(18-40-14-11-24(34)12-15-40)39-33(46)47-19-22-8-6-5-7-9-22/h5-9,20-21,23-27H,10-19H2,1-4H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,39,46)/t23-,25-,26-,27-/m0/s1
InChIKeyHLWOHQINQVCEIR-MNUOIFNESA-N
MW660.79 g/mol
LogP1.35
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-(4-fluoropiperidin-1-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-(4-fluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 134306141) has the molecular formula C33H49FN6O7 and a molecular weight of 660.79 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-(4-fluoropiperidin-1-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-(4-fluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID134306141
Molecular FormulaC33H49FN6O7
Molecular Weight660.79 g/mol
Exact Mass660.36
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-(4-fluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CN1CCC(F)CC1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
InChIInChI=1S/C33H49FN6O7/c1-20(2)16-26(30(43)37-25(17-23-10-13-35-29(23)42)28(41)32(45)36-21(3)4)38-31(44)27(18-40-14-11-24(34)12-15-40)39-33(46)47-19-22-8-6-5-7-9-22/h5-9,20-21,23-27H,10-19H2,1-4H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,39,46)/t23-,25-,26-,27-/m0/s1
InChIKeyHLWOHQINQVCEIR-MNUOIFNESA-N
XLogP1.35
TPSA175.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.79
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(4-fluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamate with MolForge

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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-(4-fluoropiperidin-1-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-(4-fluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamate (CID 134306141) 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-(4-fluoropiperidin-1-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-(4-fluoropiperidin-1-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-(4-fluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CN1CCC(F)CC1)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-(4-fluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is HLWOHQINQVCEIR-MNUOIFNESA-N. The full InChI is InChI=1S/C33H49FN6O7/c1-20(2)16-26(30(43)37-25(17-23-10-13-35-29(23)42)28(41)32(45)36-21(3)4)38-31(44)27(18-40-14-11-24(34)12-15-40)39-33(46)47-19-22-8-6-5-7-9-22/h5-9,20-21,23-27H,10-19H2,1-4H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,39,46)/t23-,25-,26-,27-/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-(4-fluoropiperidin-1-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-(4-fluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 660.79 g/mol, XLogP of 1.35, 16 rotatable bonds, 5 hydrogen bond donors, and 8 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-(4-fluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 134306141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).