trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

C38H50N4O7 — CID 44591274

IUPACtrans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cccc(-c3ccccc3)c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)O
InChIInChI=1S/C38H50N4O7/c1-5-28-21-38(28,37(47)48)41-34(44)31-20-30(49-29-18-12-17-27(19-29)25-13-8-6-9-14-25)22-42(31)36(46)32(23(2)3)40-35(45)33(39-24(4)43)26-15-10-7-11-16-26/h6,8-9,12-14,17-19,23,26,28,30-33H,5,7,10-11,15-16,20-22H2,1-4H3,(H,39,43)(H,40,45)(H,41,44)(H,47,48)/t28-,30-,31+,32+,33+,38-/m1/s1
InChIKeyNVCHHJYICPBVEW-FIMFPACCSA-N
MW674.84 g/mol
LogP4.30
Rot. Bonds13

About trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 44591274) has the molecular formula C38H50N4O7 and a molecular weight of 674.84 g/mol. Its IUPAC name is trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
PubChem CID44591274
Molecular FormulaC38H50N4O7
Molecular Weight674.84 g/mol
Exact Mass674.37
IUPAC Nametrans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cccc(-c3ccccc3)c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)O
InChIInChI=1S/C38H50N4O7/c1-5-28-21-38(28,37(47)48)41-34(44)31-20-30(49-29-18-12-17-27(19-29)25-13-8-6-9-14-25)22-42(31)36(46)32(23(2)3)40-35(45)33(39-24(4)43)26-15-10-7-11-16-26/h6,8-9,12-14,17-19,23,26,28,30-33H,5,7,10-11,15-16,20-22H2,1-4H3,(H,39,43)(H,40,45)(H,41,44)(H,47,48)/t28-,30-,31+,32+,33+,38-/m1/s1
InChIKeyNVCHHJYICPBVEW-FIMFPACCSA-N
XLogP4.30
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.84
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(2S)-N-[(1S,2R)-3-[[(3S,6S)-4,7-dioxo-6-sec-butyl-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]amino]-2-hydroxy-1-[(4-hydroxyphenyl)methyl]propyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 461280
benzyl 2-(3-{[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.1^{7,10}]henicosa-1(20),16,18-trien-9-yl]formamido}-2-oxohexanamido)acetate
CID 11542193
tert-butyl (2S)-2-[2-(3-{[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.1^{7,10}]henicosa-1(20),16,18-trien-9-yl]formamido}-2-oxohexanamido)acetamido]-2-phenylacetate
CID 11549604
2-(3-{[(7R,9S,12S)-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.1^{7,10}]henicosa-1(20),16,18-trien-9-yl]formamido}-2-oxohexanamido)acetic acid
CID 11563712
benzyl 2-(3-{[(7R,9S,12S)-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.1^{7,10}]henicosa-1(20),16,18-trien-9-yl]formamido}-2-oxohexanamido)acetate
CID 11571312
tert-butyl (2S)-2-[2-(3-{[(7R,9S,12S)-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.1^{7,10}]henicosa-1(20),16,18-trien-9-yl]formamido}-2-oxohexanamido)acetamido]-2-phenylacetate
CID 11578743
(3R)-3-{[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.1^{7,10}]henicosa-1(20),16,18-trien-9-yl]formamido}-N-({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)-2-oxohexanamide
CID 11629220
(3S)-3-{[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.1^{7,10}]henicosa-1(20),16,18-trien-9-yl]formamido}-N-({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)-2-oxohexanamide
CID 11643511
(2S)-2-[2-(3-{[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.1^{7,10}]henicosa-1(20),16,18-trien-9-yl]formamido}-2-oxohexanamido)acetamido]-2-phenylacetic acid
CID 11707575
(1'S,2'S,8S,11R)-11-(2''-((N-((Benzyloxy)carbonyl)valyl)amino)-1'-hydroxy-3'-phenylprop-1'-yl)-8-(1-methylethyl)-6,9,12-triaza-1-oxa-7,10-dioxo(13)metacyclophane
CID 461288
(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-(1-naphthyloxy)pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
CID 16076980
Jubanine A
CID 101316794

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 44591274) is trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cccc(-c3ccccc3)c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)O.
What is the InChIKey of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The InChIKey is NVCHHJYICPBVEW-FIMFPACCSA-N. The full InChI is InChI=1S/C38H50N4O7/c1-5-28-21-38(28,37(47)48)41-34(44)31-20-30(49-29-18-12-17-27(19-29)25-13-8-6-9-14-25)22-42(31)36(46)32(23(2)3)40-35(45)33(39-24(4)43)26-15-10-7-11-16-26/h6,8-9,12-14,17-19,23,26,28,30-33H,5,7,10-11,15-16,20-22H2,1-4H3,(H,39,43)(H,40,45)(H,41,44)(H,47,48)/t28-,30-,31+,32+,33+,38-/m1/s1.
What are the key properties of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 674.84 g/mol, XLogP of 4.30, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 44591274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).