(2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide

C43H58N8O7 — CID 166972189

IUPAC(2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)NCCCCC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)[C@H](CCC(=O)c1ccc2ccccc2c1)CC1CCCCC1)C(=O)C(N)=O
InChIInChI=1S/C43H58N8O7/c1-4-21-45-42(57)46-22-11-10-16-34(38(53)39(44)54)48-40(55)35-25-33(51-37(26-47-49-51)43(2,3)58)27-50(35)41(56)32(23-28-12-6-5-7-13-28)19-20-36(52)31-18-17-29-14-8-9-15-30(29)24-31/h4,8-9,14-15,17-18,24,26,28,32-35,58H,1,5-7,10-13,16,19-23,25,27H2,2-3H3,(H2,44,54)(H,48,55)(H2,45,46,57)/t32-,33+,34?,35+/m1/s1
InChIKeyMVODDGOBKAMSPJ-MARYBYFJSA-N
MW798.99 g/mol
LogP4.25
Rot. Bonds20

About (2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide (PubChem CID 166972189) has the molecular formula C43H58N8O7 and a molecular weight of 798.99 g/mol. Its IUPAC name is (2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
PubChem CID166972189
Molecular FormulaC43H58N8O7
Molecular Weight798.99 g/mol
Exact Mass798.44
IUPAC Name(2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)NCCCCC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)[C@H](CCC(=O)c1ccc2ccccc2c1)CC1CCCCC1)C(=O)C(N)=O
InChIInChI=1S/C43H58N8O7/c1-4-21-45-42(57)46-22-11-10-16-34(38(53)39(44)54)48-40(55)35-25-33(51-37(26-47-49-51)43(2,3)58)27-50(35)41(56)32(23-28-12-6-5-7-13-28)19-20-36(52)31-18-17-29-14-8-9-15-30(29)24-31/h4,8-9,14-15,17-18,24,26,28,32-35,58H,1,5-7,10-13,16,19-23,25,27H2,2-3H3,(H2,44,54)(H,48,55)(H2,45,46,57)/t32-,33+,34?,35+/m1/s1
InChIKeyMVODDGOBKAMSPJ-MARYBYFJSA-N
XLogP4.25
TPSA218.71 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.99
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide (CID 166972189) is (2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)NCCCCC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)[C@H](CCC(=O)c1ccc2ccccc2c1)CC1CCCCC1)C(=O)C(N)=O.
What is the InChIKey of (2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is MVODDGOBKAMSPJ-MARYBYFJSA-N. The full InChI is InChI=1S/C43H58N8O7/c1-4-21-45-42(57)46-22-11-10-16-34(38(53)39(44)54)48-40(55)35-25-33(51-37(26-47-49-51)43(2,3)58)27-50(35)41(56)32(23-28-12-6-5-7-13-28)19-20-36(52)31-18-17-29-14-8-9-15-30(29)24-31/h4,8-9,14-15,17-18,24,26,28,32-35,58H,1,5-7,10-13,16,19-23,25,27H2,2-3H3,(H2,44,54)(H,48,55)(H2,45,46,57)/t32-,33+,34?,35+/m1/s1.
What are the key properties of (2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?
(2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 798.99 g/mol, XLogP of 4.25, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166972189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).