(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

C40H52ClN5O6S — CID 67075559

About (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 67075559) has the molecular formula C40H52ClN5O6S and a molecular weight of 766.41 g/mol. Its IUPAC name is (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• PubChem CID: 67075559
• Molecular Formula: C40H52ClN5O6S
• Molecular Weight: 766.41 g/mol
• Exact Mass: 765.33
• IUPAC Name: (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• SMILES: CCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)CN(C)NC(=O)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C40H52ClN5O6S/c1-8-50-38(51-9-2)27(3)46(24-30-26-53-35-13-11-10-12-33(30)35)37(48)34(22-28-16-20-32(21-17-28)52-40(4,5)6)43-36(47)25-45(7)44-39(49)42-23-29-14-18-31(41)19-15-29/h10-21,26-27,34,38H,8-9,22-25H2,1-7H3,(H,43,47)(H2,42,44,49)/t27-,34-/m0/s1
• InChIKey: MLOBEGWFXJNNMA-FOPBOCKXSA-N
• XLogP: 6.92
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.41
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The IUPAC name of (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 67075559) is (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

What is the SMILES notation for (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The canonical SMILES for (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is CCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)CN(C)NC(=O)NCc1ccc(Cl)cc1.

What is the InChIKey of (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The InChIKey is MLOBEGWFXJNNMA-FOPBOCKXSA-N. The full InChI is InChI=1S/C40H52ClN5O6S/c1-8-50-38(51-9-2)27(3)46(24-30-26-53-35-13-11-10-12-33(30)35)37(48)34(22-28-16-20-32(21-17-28)52-40(4,5)6)43-36(47)25-45(7)44-39(49)42-23-29-14-18-31(41)19-15-29/h10-21,26-27,34,38H,8-9,22-25H2,1-7H3,(H,43,47)(H2,42,44,49)/t27-,34-/m0/s1.

What are the key properties of (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 766.41 g/mol, XLogP of 6.92, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 67075559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).