(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]amino]hexanoyl]amino]-2-propan-2-ylhexanamide

C40H69N5O6 — CID 10032775

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]amino]hexanoyl]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]amino]hexanoyl]amino]-2-propan-2-ylhexanamide (PubChem CID 10032775) has the molecular formula C40H69N5O6 and a molecular weight of 716.02 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]amino]hexanoyl]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]amino]hexanoyl]amino]-2-propan-2-ylhexanamide
• PubChem CID: 10032775
• Molecular Formula: C40H69N5O6
• Molecular Weight: 716.02 g/mol
• Exact Mass: 715.52
• 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]amino]hexanoyl]amino]-2-propan-2-ylhexanamide
• SMILES: CCCC[C@H](N[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
• InChI: InChI=1S/C40H69N5O6/c1-5-6-18-34(43-36(26-31-16-11-8-12-17-31)40(49)45-23-19-32(20-24-45)51-28-50-4)39(48)44-35(25-30-14-9-7-10-15-30)37(46)27-33(29(2)3)38(47)42-22-13-21-41/h8,11-12,16-17,29-30,32-37,43,46H,5-7,9-10,13-15,18-28,41H2,1-4H3,(H,42,47)(H,44,48)/t33-,34-,35-,36-,37-/m0/s1
• InChIKey: YHFNCPFWZYGJIH-LTLCPEALSA-N
• XLogP: 4.30
• TPSA: 155.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.02
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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]amino]hexanoyl]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]amino]hexanoyl]amino]-2-propan-2-ylhexanamide (CID 10032775) 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]amino]hexanoyl]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]amino]hexanoyl]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]amino]hexanoyl]amino]-2-propan-2-ylhexanamide is CCCC[C@H](N[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]amino]hexanoyl]amino]-2-propan-2-ylhexanamide?

The InChIKey is YHFNCPFWZYGJIH-LTLCPEALSA-N. The full InChI is InChI=1S/C40H69N5O6/c1-5-6-18-34(43-36(26-31-16-11-8-12-17-31)40(49)45-23-19-32(20-24-45)51-28-50-4)39(48)44-35(25-30-14-9-7-10-15-30)37(46)27-33(29(2)3)38(47)42-22-13-21-41/h8,11-12,16-17,29-30,32-37,43,46H,5-7,9-10,13-15,18-28,41H2,1-4H3,(H,42,47)(H,44,48)/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]amino]hexanoyl]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]amino]hexanoyl]amino]-2-propan-2-ylhexanamide has a molecular weight of 716.02 g/mol, XLogP of 4.30, 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-(3-aminopropyl)-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 10032775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).