(2S,4S,5S)-N-(3-aminopropyl)-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

C40H68N4O7 — CID 10010076

IUPAC(2S,4S,5S)-N-(3-aminopropyl)-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(C)C
InChIInChI=1S/C40H68N4O7/c1-5-6-18-36(51-37(26-31-16-11-8-12-17-31)40(48)44-23-19-32(20-24-44)50-28-49-4)39(47)43-34(25-30-14-9-7-10-15-30)35(45)27-33(29(2)3)38(46)42-22-13-21-41/h8,11-12,16-17,29-30,32-37,45H,5-7,9-10,13-15,18-28,41H2,1-4H3,(H,42,46)(H,43,47)/t33-,34-,35-,36-,37-/m0/s1
InChIKeyXLRKCJWLCJXIIN-LTLCPEALSA-N
MW717.00 g/mol
LogP4.73
Rot. Bonds23

About (2S,4S,5S)-N-(3-aminopropyl)-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-aminopropyl)-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 10010076) has the molecular formula C40H68N4O7 and a molecular weight of 717.00 g/mol. Its IUPAC name is (2S,4S,5S)-N-(3-aminopropyl)-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-aminopropyl)-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 CID10010076
Molecular FormulaC40H68N4O7
Molecular Weight717.00 g/mol
Exact Mass716.51
IUPAC Name(2S,4S,5S)-N-(3-aminopropyl)-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(C)C
InChIInChI=1S/C40H68N4O7/c1-5-6-18-36(51-37(26-31-16-11-8-12-17-31)40(48)44-23-19-32(20-24-44)50-28-49-4)39(47)43-34(25-30-14-9-7-10-15-30)35(45)27-33(29(2)3)38(46)42-22-13-21-41/h8,11-12,16-17,29-30,32-37,45H,5-7,9-10,13-15,18-28,41H2,1-4H3,(H,42,46)(H,43,47)/t33-,34-,35-,36-,37-/m0/s1
InChIKeyXLRKCJWLCJXIIN-LTLCPEALSA-N
XLogP4.73
TPSA152.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.00
LogP ≤ 54.73
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 (2S,4S,5S)-N-(3-aminopropyl)-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-aminopropyl)-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 10010076) is (2S,4S,5S)-N-(3-aminopropyl)-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-aminopropyl)-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-aminopropyl)-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(C)C.
What is the InChIKey of (2S,4S,5S)-N-(3-aminopropyl)-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 XLRKCJWLCJXIIN-LTLCPEALSA-N. The full InChI is InChI=1S/C40H68N4O7/c1-5-6-18-36(51-37(26-31-16-11-8-12-17-31)40(48)44-23-19-32(20-24-44)50-28-49-4)39(47)43-34(25-30-14-9-7-10-15-30)35(45)27-33(29(2)3)38(46)42-22-13-21-41/h8,11-12,16-17,29-30,32-37,45H,5-7,9-10,13-15,18-28,41H2,1-4H3,(H,42,46)(H,43,47)/t33-,34-,35-,36-,37-/m0/s1.
What are the key properties of (2S,4S,5S)-N-(3-aminopropyl)-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-aminopropyl)-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 717.00 g/mol, XLogP of 4.73, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-N-(3-aminopropyl)-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 10010076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).