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

C43H74N4O7 — CID 14991515

IUPAC(2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-methyl-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)N(C)CCCN(C)C)C(C)C
InChIInChI=1S/C43H74N4O7/c1-8-9-21-39(54-40(29-34-19-14-11-15-20-34)43(51)47-26-22-35(23-27-47)53-31-52-7)41(49)44-37(28-33-17-12-10-13-18-33)38(48)30-36(32(2)3)42(50)46(6)25-16-24-45(4)5/h11,14-15,19-20,32-33,35-40,48H,8-10,12-13,16-18,21-31H2,1-7H3,(H,44,49)/t36-,37-,38-,39-,40-/m0/s1
InChIKeyGAWOKIFOPPOCJK-HECCNADXSA-N
MW759.09 g/mol
LogP5.67
Rot. Bonds24

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

(2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-methyl-2-propan-2-ylhexanamide (PubChem CID 14991515) has the molecular formula C43H74N4O7 and a molecular weight of 759.09 g/mol. Its IUPAC name is (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-methyl-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-methyl-2-propan-2-ylhexanamide
PubChem CID14991515
Molecular FormulaC43H74N4O7
Molecular Weight759.09 g/mol
Exact Mass758.56
IUPAC Name(2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-methyl-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)N(C)CCCN(C)C)C(C)C
InChIInChI=1S/C43H74N4O7/c1-8-9-21-39(54-40(29-34-19-14-11-15-20-34)43(51)47-26-22-35(23-27-47)53-31-52-7)41(49)44-37(28-33-17-12-10-13-18-33)38(48)30-36(32(2)3)42(50)46(6)25-16-24-45(4)5/h11,14-15,19-20,32-33,35-40,48H,8-10,12-13,16-18,21-31H2,1-7H3,(H,44,49)/t36-,37-,38-,39-,40-/m0/s1
InChIKeyGAWOKIFOPPOCJK-HECCNADXSA-N
XLogP5.67
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.09
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-methyl-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-methyl-2-propan-2-ylhexanamide (CID 14991515) is (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-methyl-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-methyl-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-methyl-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)N(C)CCCN(C)C)C(C)C.
What is the InChIKey of (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-methyl-2-propan-2-ylhexanamide?
The InChIKey is GAWOKIFOPPOCJK-HECCNADXSA-N. The full InChI is InChI=1S/C43H74N4O7/c1-8-9-21-39(54-40(29-34-19-14-11-15-20-34)43(51)47-26-22-35(23-27-47)53-31-52-7)41(49)44-37(28-33-17-12-10-13-18-33)38(48)30-36(32(2)3)42(50)46(6)25-16-24-45(4)5/h11,14-15,19-20,32-33,35-40,48H,8-10,12-13,16-18,21-31H2,1-7H3,(H,44,49)/t36-,37-,38-,39-,40-/m0/s1.
What are the key properties of (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-methyl-2-propan-2-ylhexanamide?
(2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-methyl-2-propan-2-ylhexanamide has a molecular weight of 759.09 g/mol, XLogP of 5.67, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N-methyl-2-propan-2-ylhexanamide is sourced from PubChem (CID 14991515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).