(2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide

C26H39N5O4 — CID 174168777

IUPAC(2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide
SMILESCC(C)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCNC[C@H](C)C(=O)N32)cc1
InChIInChI=1S/C26H39N5O4/c1-16(2)19-6-4-18(5-7-19)15-29-24(33)21(9-11-23(27)32)30-25(34)22-10-8-20-12-13-28-14-17(3)26(35)31(20)22/h4-7,16-17,20-22,28H,8-15H2,1-3H3,(H2,27,32)(H,29,33)(H,30,34)/t17-,20+,21-,22-/m0/s1
InChIKeyPRXYJFKQWBVGTA-XGARDCMYSA-N
MW485.63 g/mol
LogP1.17
Rot. Bonds9

About (2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide

(2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide (PubChem CID 174168777) has the molecular formula C26H39N5O4 and a molecular weight of 485.63 g/mol. Its IUPAC name is (2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide
PubChem CID174168777
Molecular FormulaC26H39N5O4
Molecular Weight485.63 g/mol
Exact Mass485.30
IUPAC Name(2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide
SMILESCC(C)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCNC[C@H](C)C(=O)N32)cc1
InChIInChI=1S/C26H39N5O4/c1-16(2)19-6-4-18(5-7-19)15-29-24(33)21(9-11-23(27)32)30-25(34)22-10-8-20-12-13-28-14-17(3)26(35)31(20)22/h4-7,16-17,20-22,28H,8-15H2,1-3H3,(H2,27,32)(H,29,33)(H,30,34)/t17-,20+,21-,22-/m0/s1
InChIKeyPRXYJFKQWBVGTA-XGARDCMYSA-N
XLogP1.17
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide?
The IUPAC name of (2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide (CID 174168777) is (2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide?
The canonical SMILES for (2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide is CC(C)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCNC[C@H](C)C(=O)N32)cc1.
What is the InChIKey of (2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide?
The InChIKey is PRXYJFKQWBVGTA-XGARDCMYSA-N. The full InChI is InChI=1S/C26H39N5O4/c1-16(2)19-6-4-18(5-7-19)15-29-24(33)21(9-11-23(27)32)30-25(34)22-10-8-20-12-13-28-14-17(3)26(35)31(20)22/h4-7,16-17,20-22,28H,8-15H2,1-3H3,(H2,27,32)(H,29,33)(H,30,34)/t17-,20+,21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide?
(2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide has a molecular weight of 485.63 g/mol, XLogP of 1.17, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide is sourced from PubChem (CID 174168777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).