(2S,4S,5S)-N-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide

C43H71N7O7 — CID 10056117

IUPAC(2S,4S,5S)-N-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide
SMILESCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN/C(=N/C)NC#N)C(C)C
InChIInChI=1S/C43H71N7O7/c1-6-7-19-38(57-39(27-33-17-12-9-13-18-33)42(54)50-24-20-34(21-25-50)56-30-55-5)41(53)49-36(26-32-15-10-8-11-16-32)37(51)28-35(31(2)3)40(52)46-22-14-23-47-43(45-4)48-29-44/h9,12-13,17-18,31-32,34-39,51H,6-8,10-11,14-16,19-28,30H2,1-5H3,(H,46,52)(H,49,53)(H2,45,47,48)/t35-,36-,37-,38-,39-/m0/s1
InChIKeySZIVGNFCRYXZJO-MQDBWYGVSA-N
MW798.08 g/mol
LogP4.42
Rot. Bonds24

About (2S,4S,5S)-N-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide

(2S,4S,5S)-N-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide (PubChem CID 10056117) has the molecular formula C43H71N7O7 and a molecular weight of 798.08 g/mol. Its IUPAC name is (2S,4S,5S)-N-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-N-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide
PubChem CID10056117
Molecular FormulaC43H71N7O7
Molecular Weight798.08 g/mol
Exact Mass797.54
IUPAC Name(2S,4S,5S)-N-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide
SMILESCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN/C(=N/C)NC#N)C(C)C
InChIInChI=1S/C43H71N7O7/c1-6-7-19-38(57-39(27-33-17-12-9-13-18-33)42(54)50-24-20-34(21-25-50)56-30-55-5)41(53)49-36(26-32-15-10-8-11-16-32)37(51)28-35(31(2)3)40(52)46-22-14-23-47-43(45-4)48-29-44/h9,12-13,17-18,31-32,34-39,51H,6-8,10-11,14-16,19-28,30H2,1-5H3,(H,46,52)(H,49,53)(H2,45,47,48)/t35-,36-,37-,38-,39-/m0/s1
InChIKeySZIVGNFCRYXZJO-MQDBWYGVSA-N
XLogP4.42
TPSA186.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.08
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-N-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-N-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide (CID 10056117) is (2S,4S,5S)-N-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-N-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-N-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide is CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN/C(=N/C)NC#N)C(C)C.
What is the InChIKey of (2S,4S,5S)-N-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide?
The InChIKey is SZIVGNFCRYXZJO-MQDBWYGVSA-N. The full InChI is InChI=1S/C43H71N7O7/c1-6-7-19-38(57-39(27-33-17-12-9-13-18-33)42(54)50-24-20-34(21-25-50)56-30-55-5)41(53)49-36(26-32-15-10-8-11-16-32)37(51)28-35(31(2)3)40(52)46-22-14-23-47-43(45-4)48-29-44/h9,12-13,17-18,31-32,34-39,51H,6-8,10-11,14-16,19-28,30H2,1-5H3,(H,46,52)(H,49,53)(H2,45,47,48)/t35-,36-,37-,38-,39-/m0/s1.
What are the key properties of (2S,4S,5S)-N-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide?
(2S,4S,5S)-N-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide has a molecular weight of 798.08 g/mol, XLogP of 4.42, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-N-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide is sourced from PubChem (CID 10056117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).