(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C27H41N5O4 — CID 172897822

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C1CCCCC1
InChIInChI=1S/C27H41N5O4/c1-3-29-25(34)21(17-19-11-6-4-7-12-19)30-26(35)22-15-10-16-32(22)27(36)23(31-24(33)18(2)28)20-13-8-5-9-14-20/h4,6-7,11-12,18,20-23H,3,5,8-10,13-17,28H2,1-2H3,(H,29,34)(H,30,35)(H,31,33)/t18-,21-,22-,23-/m0/s1
InChIKeyOMNNTFDLWROHJN-QGQQZZQASA-N
MW499.66 g/mol
LogP1.25
Rot. Bonds10

About (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 172897822) has the molecular formula C27H41N5O4 and a molecular weight of 499.66 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID172897822
Molecular FormulaC27H41N5O4
Molecular Weight499.66 g/mol
Exact Mass499.32
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C1CCCCC1
InChIInChI=1S/C27H41N5O4/c1-3-29-25(34)21(17-19-11-6-4-7-12-19)30-26(35)22-15-10-16-32(22)27(36)23(31-24(33)18(2)28)20-13-8-5-9-14-20/h4,6-7,11-12,18,20-23H,3,5,8-10,13-17,28H2,1-2H3,(H,29,34)(H,30,35)(H,31,33)/t18-,21-,22-,23-/m0/s1
InChIKeyOMNNTFDLWROHJN-QGQQZZQASA-N
XLogP1.25
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 21480374
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18238397
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10230823
2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18239222
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18238224
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18238408
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238503
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59788048
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 66559191
2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18238024
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18238284

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 172897822) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is OMNNTFDLWROHJN-QGQQZZQASA-N. The full InChI is InChI=1S/C27H41N5O4/c1-3-29-25(34)21(17-19-11-6-4-7-12-19)30-26(35)22-15-10-16-32(22)27(36)23(31-24(33)18(2)28)20-13-8-5-9-14-20/h4,6-7,11-12,18,20-23H,3,5,8-10,13-17,28H2,1-2H3,(H,29,34)(H,30,35)(H,31,33)/t18-,21-,22-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 499.66 g/mol, XLogP of 1.25, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172897822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).