propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate

C34H37N3O7S — CID 139827714

IUPACpropan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate
SMILESCC(C)OC(=O)C(=O)[C@H](Cc1ccccc1)C(=O)N[C@H]1CSCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H37N3O7S/c1-23(2)44-33(41)30(38)27(18-24-12-6-3-7-13-24)31(39)36-29-21-45-22-37(29)32(40)28(19-25-14-8-4-9-15-25)35-34(42)43-20-26-16-10-5-11-17-26/h3-17,23,27-29H,18-22H2,1-2H3,(H,35,42)(H,36,39)/t27-,28-,29+/m0/s1
InChIKeyWDIANPZLEVJHRY-YTCPBCGMSA-N
MW631.75 g/mol
LogP3.88
Rot. Bonds13

About propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate

propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate (PubChem CID 139827714) has the molecular formula C34H37N3O7S and a molecular weight of 631.75 g/mol. Its IUPAC name is propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate
PubChem CID139827714
Molecular FormulaC34H37N3O7S
Molecular Weight631.75 g/mol
Exact Mass631.24
IUPAC Namepropan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate
SMILESCC(C)OC(=O)C(=O)[C@H](Cc1ccccc1)C(=O)N[C@H]1CSCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H37N3O7S/c1-23(2)44-33(41)30(38)27(18-24-12-6-3-7-13-24)31(39)36-29-21-45-22-37(29)32(40)28(19-25-14-8-4-9-15-25)35-34(42)43-20-26-16-10-5-11-17-26/h3-17,23,27-29H,18-22H2,1-2H3,(H,35,42)(H,36,39)/t27-,28-,29+/m0/s1
InChIKeyWDIANPZLEVJHRY-YTCPBCGMSA-N
XLogP3.88
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.75
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate
CID 139827687
propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(2R,4R)-2-phenyl-3-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]butanoate
CID 139827655
(3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 12042277
propan-2-yl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate;hydrochloride
CID 139827704
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 14393171

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate?
The IUPAC name of propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate (CID 139827714) is propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate.
What is the SMILES notation for propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate?
The canonical SMILES for propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate is CC(C)OC(=O)C(=O)[C@H](Cc1ccccc1)C(=O)N[C@H]1CSCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate?
The InChIKey is WDIANPZLEVJHRY-YTCPBCGMSA-N. The full InChI is InChI=1S/C34H37N3O7S/c1-23(2)44-33(41)30(38)27(18-24-12-6-3-7-13-24)31(39)36-29-21-45-22-37(29)32(40)28(19-25-14-8-4-9-15-25)35-34(42)43-20-26-16-10-5-11-17-26/h3-17,23,27-29H,18-22H2,1-2H3,(H,35,42)(H,36,39)/t27-,28-,29+/m0/s1.
What are the key properties of propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate?
propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate has a molecular weight of 631.75 g/mol, XLogP of 3.88, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate is sourced from PubChem (CID 139827714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).