(5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid

C43H52N8O8 — CID 44580927

IUPAC(5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
SMILESCc1cccc2oc(Nc3ccc(CC(=O)N[C@H](CCCCNC(=O)/C=C/c4cccnc4)C(=O)N[C@H](CCCC(=O)O)C(=O)NC4(C(N)=O)CCCCC4)cc3)nc12
InChIInChI=1S/C43H52N8O8/c1-28-10-7-14-34-38(28)50-42(59-34)47-31-19-16-29(17-20-31)26-36(53)48-32(12-3-6-25-46-35(52)21-18-30-11-9-24-45-27-30)39(56)49-33(13-8-15-37(54)55)40(57)51-43(41(44)58)22-4-2-5-23-43/h7,9-11,14,16-21,24,27,32-33H,2-6,8,12-13,15,22-23,25-26H2,1H3,(H2,44,58)(H,46,52)(H,47,50)(H,48,53)(H,49,56)(H,51,57)(H,54,55)/b21-18+/t32-,33-/m1/s1
InChIKeySUPGBSSFNJDXNH-OXIOLLRCSA-N
MW808.94 g/mol
LogP4.35
Rot. Bonds21

About (5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid

(5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid (PubChem CID 44580927) has the molecular formula C43H52N8O8 and a molecular weight of 808.94 g/mol. Its IUPAC name is (5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
PubChem CID44580927
Molecular FormulaC43H52N8O8
Molecular Weight808.94 g/mol
Exact Mass808.39
IUPAC Name(5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
SMILESCc1cccc2oc(Nc3ccc(CC(=O)N[C@H](CCCCNC(=O)/C=C/c4cccnc4)C(=O)N[C@H](CCCC(=O)O)C(=O)NC4(C(N)=O)CCCCC4)cc3)nc12
InChIInChI=1S/C43H52N8O8/c1-28-10-7-14-34-38(28)50-42(59-34)47-31-19-16-29(17-20-31)26-36(53)48-32(12-3-6-25-46-35(52)21-18-30-11-9-24-45-27-30)39(56)49-33(13-8-15-37(54)55)40(57)51-43(41(44)58)22-4-2-5-23-43/h7,9-11,14,16-21,24,27,32-33H,2-6,8,12-13,15,22-23,25-26H2,1H3,(H2,44,58)(H,46,52)(H,47,50)(H,48,53)(H,49,56)(H,51,57)(H,54,55)/b21-18+/t32-,33-/m1/s1
InChIKeySUPGBSSFNJDXNH-OXIOLLRCSA-N
XLogP4.35
TPSA247.74 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 54.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
The IUPAC name of (5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid (CID 44580927) is (5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for (5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
The canonical SMILES for (5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid is Cc1cccc2oc(Nc3ccc(CC(=O)N[C@H](CCCCNC(=O)/C=C/c4cccnc4)C(=O)N[C@H](CCCC(=O)O)C(=O)NC4(C(N)=O)CCCCC4)cc3)nc12.
What is the InChIKey of (5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
The InChIKey is SUPGBSSFNJDXNH-OXIOLLRCSA-N. The full InChI is InChI=1S/C43H52N8O8/c1-28-10-7-14-34-38(28)50-42(59-34)47-31-19-16-29(17-20-31)26-36(53)48-32(12-3-6-25-46-35(52)21-18-30-11-9-24-45-27-30)39(56)49-33(13-8-15-37(54)55)40(57)51-43(41(44)58)22-4-2-5-23-43/h7,9-11,14,16-21,24,27,32-33H,2-6,8,12-13,15,22-23,25-26H2,1H3,(H2,44,58)(H,46,52)(H,47,50)(H,48,53)(H,49,56)(H,51,57)(H,54,55)/b21-18+/t32-,33-/m1/s1.
What are the key properties of (5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
(5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid has a molecular weight of 808.94 g/mol, XLogP of 4.35, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2R)-2-[[2-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 44580927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).