1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C29H41N5O7 — CID 5278205

IUPAC1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2cccnc2)CC1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIInChI=1S/C29H41N5O7/c1-17(2)23(32-26(37)24(31-18(3)35)19-8-5-4-6-9-19)27(38)34-16-21(41-20-10-7-13-30-15-20)14-22(34)25(36)33-29(11-12-29)28(39)40/h7,10,13,15,17,19,21-24H,4-6,8-9,11-12,14,16H2,1-3H3,(H,31,35)(H,32,37)(H,33,36)(H,39,40)/t21-,22?,23+,24+/m1/s1
InChIKeyCFEARTMQIQUEFH-UMAJQQTDSA-N
MW571.68 g/mol
LogP1.39
Rot. Bonds11

About 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 5278205) has the molecular formula C29H41N5O7 and a molecular weight of 571.68 g/mol. Its IUPAC name is 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID5278205
Molecular FormulaC29H41N5O7
Molecular Weight571.68 g/mol
Exact Mass571.30
IUPAC Name1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2cccnc2)CC1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIInChI=1S/C29H41N5O7/c1-17(2)23(32-26(37)24(31-18(3)35)19-8-5-4-6-9-19)27(38)34-16-21(41-20-10-7-13-30-15-20)14-22(34)25(36)33-29(11-12-29)28(39)40/h7,10,13,15,17,19,21-24H,4-6,8-9,11-12,14,16H2,1-3H3,(H,31,35)(H,32,37)(H,33,36)(H,39,40)/t21-,22?,23+,24+/m1/s1
InChIKeyCFEARTMQIQUEFH-UMAJQQTDSA-N
XLogP1.39
TPSA167.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 5278205) is 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2cccnc2)CC1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1.
What is the InChIKey of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is CFEARTMQIQUEFH-UMAJQQTDSA-N. The full InChI is InChI=1S/C29H41N5O7/c1-17(2)23(32-26(37)24(31-18(3)35)19-8-5-4-6-9-19)27(38)34-16-21(41-20-10-7-13-30-15-20)14-22(34)25(36)33-29(11-12-29)28(39)40/h7,10,13,15,17,19,21-24H,4-6,8-9,11-12,14,16H2,1-3H3,(H,31,35)(H,32,37)(H,33,36)(H,39,40)/t21-,22?,23+,24+/m1/s1.
What are the key properties of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 571.68 g/mol, XLogP of 1.39, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-3-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 5278205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).