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

C41H70N4O6 — CID 14991520

IUPAC(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-2-propan-2-ylhexanamide
SMILESCCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(C)C
InChIInChI=1S/C41H70N4O6/c1-6-8-20-35(43-37(27-32-18-14-11-15-19-32)41(49)45-24-21-33(22-25-45)51-29-50-5)40(48)44-36(26-31-16-12-10-13-17-31)38(46)28-34(30(3)4)39(47)42-23-9-7-2/h11,14-15,18-19,30-31,33-38,43,46H,6-10,12-13,16-17,20-29H2,1-5H3,(H,42,47)(H,44,48)/t34-,35-,36-,37-,38-/m0/s1
InChIKeyOBBRBRRENXVFRT-LQWITFIISA-N
MW715.03 g/mol
LogP5.75
Rot. Bonds23

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

(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-2-propan-2-ylhexanamide (PubChem CID 14991520) has the molecular formula C41H70N4O6 and a molecular weight of 715.03 g/mol. Its IUPAC name is (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-2-propan-2-ylhexanamide
PubChem CID14991520
Molecular FormulaC41H70N4O6
Molecular Weight715.03 g/mol
Exact Mass714.53
IUPAC Name(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-2-propan-2-ylhexanamide
SMILESCCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(C)C
InChIInChI=1S/C41H70N4O6/c1-6-8-20-35(43-37(27-32-18-14-11-15-19-32)41(49)45-24-21-33(22-25-45)51-29-50-5)40(48)44-36(26-31-16-12-10-13-17-31)38(46)28-34(30(3)4)39(47)42-23-9-7-2/h11,14-15,18-19,30-31,33-38,43,46H,6-10,12-13,16-17,20-29H2,1-5H3,(H,42,47)(H,44,48)/t34-,35-,36-,37-,38-/m0/s1
InChIKeyOBBRBRRENXVFRT-LQWITFIISA-N
XLogP5.75
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.03
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-2-propan-2-ylhexanamide (CID 14991520) is (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-2-propan-2-ylhexanamide is CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(C)C.
What is the InChIKey of (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-2-propan-2-ylhexanamide?
The InChIKey is OBBRBRRENXVFRT-LQWITFIISA-N. The full InChI is InChI=1S/C41H70N4O6/c1-6-8-20-35(43-37(27-32-18-14-11-15-19-32)41(49)45-24-21-33(22-25-45)51-29-50-5)40(48)44-36(26-31-16-12-10-13-17-31)38(46)28-34(30(3)4)39(47)42-23-9-7-2/h11,14-15,18-19,30-31,33-38,43,46H,6-10,12-13,16-17,20-29H2,1-5H3,(H,42,47)(H,44,48)/t34-,35-,36-,37-,38-/m0/s1.
What are the key properties of (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-2-propan-2-ylhexanamide?
(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-2-propan-2-ylhexanamide has a molecular weight of 715.03 g/mol, XLogP of 5.75, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-2-propan-2-ylhexanamide is sourced from PubChem (CID 14991520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).