(2S,4S,5S)-N-[2-(carbamoylamino)ethyl]-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

C40H67N5O8 — CID 10395258

IUPAC(2S,4S,5S)-N-[2-(carbamoylamino)ethyl]-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)NCCNC(N)=O)C(C)C
InChIInChI=1S/C40H67N5O8/c1-5-6-17-35(53-36(25-30-15-11-8-12-16-30)39(49)45-22-18-31(19-23-45)52-27-51-4)38(48)44-33(24-29-13-9-7-10-14-29)34(46)26-32(28(2)3)37(47)42-20-21-43-40(41)50/h8,11-12,15-16,28-29,31-36,46H,5-7,9-10,13-14,17-27H2,1-4H3,(H,42,47)(H,44,48)(H3,41,43,50)/t32-,33-,34-,35-,36-/m0/s1
InChIKeyGWUNJUMKILZYGX-XYPUQJIVSA-N
MW746.00 g/mol
LogP4.05
Rot. Bonds23

About (2S,4S,5S)-N-[2-(carbamoylamino)ethyl]-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-[2-(carbamoylamino)ethyl]-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 10395258) has the molecular formula C40H67N5O8 and a molecular weight of 746.00 g/mol. Its IUPAC name is (2S,4S,5S)-N-[2-(carbamoylamino)ethyl]-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-[2-(carbamoylamino)ethyl]-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 CID10395258
Molecular FormulaC40H67N5O8
Molecular Weight746.00 g/mol
Exact Mass745.50
IUPAC Name(2S,4S,5S)-N-[2-(carbamoylamino)ethyl]-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)NCCNC(N)=O)C(C)C
InChIInChI=1S/C40H67N5O8/c1-5-6-17-35(53-36(25-30-15-11-8-12-16-30)39(49)45-22-18-31(19-23-45)52-27-51-4)38(48)44-33(24-29-13-9-7-10-14-29)34(46)26-32(28(2)3)37(47)42-20-21-43-40(41)50/h8,11-12,15-16,28-29,31-36,46H,5-7,9-10,13-14,17-27H2,1-4H3,(H,42,47)(H,44,48)(H3,41,43,50)/t32-,33-,34-,35-,36-/m0/s1
InChIKeyGWUNJUMKILZYGX-XYPUQJIVSA-N
XLogP4.05
TPSA181.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.00
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-N-[2-(carbamoylamino)ethyl]-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-[2-(carbamoylamino)ethyl]-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 10395258) is (2S,4S,5S)-N-[2-(carbamoylamino)ethyl]-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-[2-(carbamoylamino)ethyl]-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-[2-(carbamoylamino)ethyl]-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)NCCNC(N)=O)C(C)C.
What is the InChIKey of (2S,4S,5S)-N-[2-(carbamoylamino)ethyl]-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 GWUNJUMKILZYGX-XYPUQJIVSA-N. The full InChI is InChI=1S/C40H67N5O8/c1-5-6-17-35(53-36(25-30-15-11-8-12-16-30)39(49)45-22-18-31(19-23-45)52-27-51-4)38(48)44-33(24-29-13-9-7-10-14-29)34(46)26-32(28(2)3)37(47)42-20-21-43-40(41)50/h8,11-12,15-16,28-29,31-36,46H,5-7,9-10,13-14,17-27H2,1-4H3,(H,42,47)(H,44,48)(H3,41,43,50)/t32-,33-,34-,35-,36-/m0/s1.
What are the key properties of (2S,4S,5S)-N-[2-(carbamoylamino)ethyl]-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-[2-(carbamoylamino)ethyl]-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 746.00 g/mol, XLogP of 4.05, 23 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-N-[2-(carbamoylamino)ethyl]-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 10395258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).