(2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

C32H45N5O9 — CID 58605958

IUPAC(2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESC=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(C)C
InChIInChI=1S/C32H45N5O9/c1-5-11-22(27(39)29(41)33-17-6-2)34-28(40)24-14-10-18-37(24)30(42)26(20(3)4)36-25(38)16-15-23(31(43)44)35-32(45)46-19-21-12-8-7-9-13-21/h6-9,12-13,20,22-24,26H,2,5,10-11,14-19H2,1,3-4H3,(H,33,41)(H,34,40)(H,35,45)(H,36,38)(H,43,44)/t22-,23-,24-,26-/m0/s1
InChIKeyJBCACBKPWLKICY-IGRGDXOOSA-N
MW643.74 g/mol
LogP1.43
Rot. Bonds18

About (2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

(2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 58605958) has the molecular formula C32H45N5O9 and a molecular weight of 643.74 g/mol. Its IUPAC name is (2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID58605958
Molecular FormulaC32H45N5O9
Molecular Weight643.74 g/mol
Exact Mass643.32
IUPAC Name(2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESC=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(C)C
InChIInChI=1S/C32H45N5O9/c1-5-11-22(27(39)29(41)33-17-6-2)34-28(40)24-14-10-18-37(24)30(42)26(20(3)4)36-25(38)16-15-23(31(43)44)35-32(45)46-19-21-12-8-7-9-13-21/h6-9,12-13,20,22-24,26H,2,5,10-11,14-19H2,1,3-4H3,(H,33,41)(H,34,40)(H,35,45)(H,36,38)(H,43,44)/t22-,23-,24-,26-/m0/s1
InChIKeyJBCACBKPWLKICY-IGRGDXOOSA-N
XLogP1.43
TPSA200.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.74
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

(2S)-2-amino-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 58605297
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 58262648
benzyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2,2,2-trifluoroethylcyclopropane
CID 143350689
propan-2-yl N-[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 511063
3-methyl-2-[[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoic acid
CID 21016174
4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate
CID 142090778
4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 23520995
methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate
CID 23644900
benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70045855
benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10696687
benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 18603157
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57170344

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 58605958) is (2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(C)C.
What is the InChIKey of (2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is JBCACBKPWLKICY-IGRGDXOOSA-N. The full InChI is InChI=1S/C32H45N5O9/c1-5-11-22(27(39)29(41)33-17-6-2)34-28(40)24-14-10-18-37(24)30(42)26(20(3)4)36-25(38)16-15-23(31(43)44)35-32(45)46-19-21-12-8-7-9-13-21/h6-9,12-13,20,22-24,26H,2,5,10-11,14-19H2,1,3-4H3,(H,33,41)(H,34,40)(H,35,45)(H,36,38)(H,43,44)/t22-,23-,24-,26-/m0/s1.
What are the key properties of (2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 643.74 g/mol, XLogP of 1.43, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 58605958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).