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

C41H69N5O8 — CID 171040102

IUPAC(4S)-N-[3-(carbamoylamino)propyl]-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(N)=O)C(C)C
InChIInChI=1S/C41H69N5O8/c1-5-6-18-36(54-37(26-31-16-11-8-12-17-31)40(50)46-23-19-32(20-24-46)53-28-52-4)39(49)45-34(25-30-14-9-7-10-15-30)35(47)27-33(29(2)3)38(48)43-21-13-22-44-41(42)51/h8,11-12,16-17,29-30,32-37,47H,5-7,9-10,13-15,18-28H2,1-4H3,(H,43,48)(H,45,49)(H3,42,44,51)/t33?,34?,35-,36?,37?/m0/s1
InChIKeyOTOQNEUJTXSRLA-DMMOQJRJSA-N
MW760.03 g/mol
LogP4.44
Rot. Bonds24

About (4S)-N-[3-(carbamoylamino)propyl]-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-(carbamoylamino)propyl]-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 171040102) has the molecular formula C41H69N5O8 and a molecular weight of 760.03 g/mol. Its IUPAC name is (4S)-N-[3-(carbamoylamino)propyl]-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-(carbamoylamino)propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide
PubChem CID171040102
Molecular FormulaC41H69N5O8
Molecular Weight760.03 g/mol
Exact Mass759.51
IUPAC Name(4S)-N-[3-(carbamoylamino)propyl]-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(N)=O)C(C)C
InChIInChI=1S/C41H69N5O8/c1-5-6-18-36(54-37(26-31-16-11-8-12-17-31)40(50)46-23-19-32(20-24-46)53-28-52-4)39(49)45-34(25-30-14-9-7-10-15-30)35(47)27-33(29(2)3)38(48)43-21-13-22-44-41(42)51/h8,11-12,16-17,29-30,32-37,47H,5-7,9-10,13-15,18-28H2,1-4H3,(H,43,48)(H,45,49)(H3,42,44,51)/t33?,34?,35-,36?,37?/m0/s1
InChIKeyOTOQNEUJTXSRLA-DMMOQJRJSA-N
XLogP4.44
TPSA181.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.03
LogP ≤ 54.44
H-Bond Donors ≤ 55
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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Related Compounds

ethyl 3-[[(2S,4S,5S)-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-ylhexanoyl]amino]propanoate
CID 10078848
N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide
CID 23277763
3-(dimethylamino)propyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate
CID 14991499
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-N-(2-morpholin-4-ylethyl)-2-propan-2-ylhexanamide
CID 10101718
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-N-(2-morpholin-4-ylethyl)-2-propan-2-ylhexanamide
CID 70061232
2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide
CID 70056747
(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid
CID 10250828
(2S)-2-[(2S)-1-[2-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide
CID 56624863
(2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide
CID 15172799
(2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide
CID 6320650
(4S)-5-[[(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
CID 67559847
methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 23729048

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[3-(carbamoylamino)propyl]-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-(carbamoylamino)propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide (CID 171040102) is (4S)-N-[3-(carbamoylamino)propyl]-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-(carbamoylamino)propyl]-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-(carbamoylamino)propyl]-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(N)=O)C(C)C.
What is the InChIKey of (4S)-N-[3-(carbamoylamino)propyl]-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 OTOQNEUJTXSRLA-DMMOQJRJSA-N. The full InChI is InChI=1S/C41H69N5O8/c1-5-6-18-36(54-37(26-31-16-11-8-12-17-31)40(50)46-23-19-32(20-24-46)53-28-52-4)39(49)45-34(25-30-14-9-7-10-15-30)35(47)27-33(29(2)3)38(48)43-21-13-22-44-41(42)51/h8,11-12,16-17,29-30,32-37,47H,5-7,9-10,13-15,18-28H2,1-4H3,(H,43,48)(H,45,49)(H3,42,44,51)/t33?,34?,35-,36?,37?/m0/s1.
What are the key properties of (4S)-N-[3-(carbamoylamino)propyl]-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-(carbamoylamino)propyl]-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 760.03 g/mol, XLogP of 4.44, 24 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[3-(carbamoylamino)propyl]-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 171040102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).