(2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid

C27H43N5O5S — CID 134142983

IUPAC(2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](Cc1ccc(N)nc1)C(=O)O)C2
InChIInChI=1S/C27H43N5O5S/c1-26(2)19-11-12-27(26,3)22(15-19)30-24(33)20(13-17-7-5-4-6-8-17)31-38(36,37)32-21(25(34)35)14-18-9-10-23(28)29-16-18/h9-10,16-17,19-22,31-32H,4-8,11-15H2,1-3H3,(H2,28,29)(H,30,33)(H,34,35)/t19-,20+,21+,22+,27+/m1/s1
InChIKeyQHXMEEQJYRVZQW-HKVSAHRDSA-N
MW549.74 g/mol
LogP2.75
Rot. Bonds11

About (2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid

(2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid (PubChem CID 134142983) has the molecular formula C27H43N5O5S and a molecular weight of 549.74 g/mol. Its IUPAC name is (2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid
PubChem CID134142983
Molecular FormulaC27H43N5O5S
Molecular Weight549.74 g/mol
Exact Mass549.30
IUPAC Name(2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](Cc1ccc(N)nc1)C(=O)O)C2
InChIInChI=1S/C27H43N5O5S/c1-26(2)19-11-12-27(26,3)22(15-19)30-24(33)20(13-17-7-5-4-6-8-17)31-38(36,37)32-21(25(34)35)14-18-9-10-23(28)29-16-18/h9-10,16-17,19-22,31-32H,4-8,11-15H2,1-3H3,(H2,28,29)(H,30,33)(H,34,35)/t19-,20+,21+,22+,27+/m1/s1
InChIKeyQHXMEEQJYRVZQW-HKVSAHRDSA-N
XLogP2.75
TPSA163.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.74
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid
CID 122177739
(2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid
CID 59187317
(2R)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid
CID 122177740
(2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
CID 122177742
(2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-4-ylpropanoic acid
CID 59187366
(2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
CID 122177743
4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68552201
3-[[(2R)-3,3-dimethyl-2-[4-(pyridin-2-ylamino)butanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10142580
3-[[(2R)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10142581
3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid
CID 10143202
3-(4-phenylphenyl)-3-[[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid
CID 10163326
3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid
CID 10164088

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid?
The IUPAC name of (2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid (CID 134142983) is (2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](Cc1ccc(N)nc1)C(=O)O)C2.
What is the InChIKey of (2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid?
The InChIKey is QHXMEEQJYRVZQW-HKVSAHRDSA-N. The full InChI is InChI=1S/C27H43N5O5S/c1-26(2)19-11-12-27(26,3)22(15-19)30-24(33)20(13-17-7-5-4-6-8-17)31-38(36,37)32-21(25(34)35)14-18-9-10-23(28)29-16-18/h9-10,16-17,19-22,31-32H,4-8,11-15H2,1-3H3,(H2,28,29)(H,30,33)(H,34,35)/t19-,20+,21+,22+,27+/m1/s1.
What are the key properties of (2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid?
(2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid has a molecular weight of 549.74 g/mol, XLogP of 2.75, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]propanoic acid is sourced from PubChem (CID 134142983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).