(4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide

C42H70N4O8 — CID 171040101

IUPAC(4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide
SMILESCCCCC(OC(Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(C(=O)NCCCNC(C)=O)C(C)C
InChIInChI=1S/C42H70N4O8/c1-6-7-19-38(54-39(27-33-17-12-9-13-18-33)42(51)46-24-20-34(21-25-46)53-29-52-5)41(50)45-36(26-32-15-10-8-11-16-32)37(48)28-35(30(2)3)40(49)44-23-14-22-43-31(4)47/h9,12-13,17-18,30,32,34-39,48H,6-8,10-11,14-16,19-29H2,1-5H3,(H,43,47)(H,44,49)(H,45,50)/t35?,36?,37-,38?,39?/m0/s1
InChIKeyPTUDFZKDZFXUEB-ZXNGCYAESA-N
MW759.04 g/mol
LogP4.91
Rot. Bonds24

About (4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide

(4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide (PubChem CID 171040101) has the molecular formula C42H70N4O8 and a molecular weight of 759.04 g/mol. Its IUPAC name is (4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide
PubChem CID171040101
Molecular FormulaC42H70N4O8
Molecular Weight759.04 g/mol
Exact Mass758.52
IUPAC Name(4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide
SMILESCCCCC(OC(Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(C(=O)NCCCNC(C)=O)C(C)C
InChIInChI=1S/C42H70N4O8/c1-6-7-19-38(54-39(27-33-17-12-9-13-18-33)42(51)46-24-20-34(21-25-46)53-29-52-5)41(50)45-36(26-32-15-10-8-11-16-32)37(48)28-35(30(2)3)40(49)44-23-14-22-43-31(4)47/h9,12-13,17-18,30,32,34-39,48H,6-8,10-11,14-16,19-29H2,1-5H3,(H,43,47)(H,44,49)(H,45,50)/t35?,36?,37-,38?,39?/m0/s1
InChIKeyPTUDFZKDZFXUEB-ZXNGCYAESA-N
XLogP4.91
TPSA155.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.04
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide?
The IUPAC name of (4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide (CID 171040101) is (4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide.
What is the SMILES notation for (4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide?
The canonical SMILES for (4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide is CCCCC(OC(Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(C(=O)NCCCNC(C)=O)C(C)C.
What is the InChIKey of (4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide?
The InChIKey is PTUDFZKDZFXUEB-ZXNGCYAESA-N. The full InChI is InChI=1S/C42H70N4O8/c1-6-7-19-38(54-39(27-33-17-12-9-13-18-33)42(51)46-24-20-34(21-25-46)53-29-52-5)41(50)45-36(26-32-15-10-8-11-16-32)37(48)28-35(30(2)3)40(49)44-23-14-22-43-31(4)47/h9,12-13,17-18,30,32,34-39,48H,6-8,10-11,14-16,19-29H2,1-5H3,(H,43,47)(H,44,49)(H,45,50)/t35?,36?,37-,38?,39?/m0/s1.
What are the key properties of (4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide?
(4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide has a molecular weight of 759.04 g/mol, XLogP of 4.91, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-acetamidopropyl)-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide is sourced from PubChem (CID 171040101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).