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-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C38H47N5O7 — CID 71544384

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-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
InChIInChI=1S/C38H47N5O7/c1-23(2)19-31(35(46)41-30(21-28-17-18-39-34(28)45)33(44)37(48)40-24(3)4)42-36(47)32(43-38(49)50-22-25-11-6-5-7-12-25)20-27-15-10-14-26-13-8-9-16-29(26)27/h5-16,23-24,28,30-32H,17-22H2,1-4H3,(H,39,45)(H,40,48)(H,41,46)(H,42,47)(H,43,49)/t28-,30-,31-,32-/m0/s1
InChIKeyGCYUVLWAEVVUEN-MCEBTLFFSA-N
MW685.82 g/mol
LogP3.31
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-naphthalen-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-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 71544384) has the molecular formula C38H47N5O7 and a molecular weight of 685.82 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-naphthalen-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-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
PubChem CID71544384
Molecular FormulaC38H47N5O7
Molecular Weight685.82 g/mol
Exact Mass685.35
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-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
InChIInChI=1S/C38H47N5O7/c1-23(2)19-31(35(46)41-30(21-28-17-18-39-34(28)45)33(44)37(48)40-24(3)4)42-36(47)32(43-38(49)50-22-25-11-6-5-7-12-25)20-27-15-10-14-26-13-8-9-16-29(26)27/h5-16,23-24,28,30-32H,17-22H2,1-4H3,(H,39,45)(H,40,48)(H,41,46)(H,42,47)(H,43,49)/t28-,30-,31-,32-/m0/s1
InChIKeyGCYUVLWAEVVUEN-MCEBTLFFSA-N
XLogP3.31
TPSA171.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.82
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-naphthalen-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-naphthalen-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-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 71544384) 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-naphthalen-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-naphthalen-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-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)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-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is GCYUVLWAEVVUEN-MCEBTLFFSA-N. The full InChI is InChI=1S/C38H47N5O7/c1-23(2)19-31(35(46)41-30(21-28-17-18-39-34(28)45)33(44)37(48)40-24(3)4)42-36(47)32(43-38(49)50-22-25-11-6-5-7-12-25)20-27-15-10-14-26-13-8-9-16-29(26)27/h5-16,23-24,28,30-32H,17-22H2,1-4H3,(H,39,45)(H,40,48)(H,41,46)(H,42,47)(H,43,49)/t28-,30-,31-,32-/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-naphthalen-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-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 685.82 g/mol, XLogP of 3.31, 16 rotatable bonds, 5 hydrogen bond donors, and 7 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-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71544384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).