4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide

C45H71N7O7 — CID 127038459

About 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide

4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 127038459) has the molecular formula C45H71N7O7 and a molecular weight of 822.10 g/mol. Its IUPAC name is 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 127038459
• Molecular Formula: C45H71N7O7
• Molecular Weight: 822.10 g/mol
• Exact Mass: 821.54
• IUPAC Name: 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
• SMILES: CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCCN(CC)CC)cc2)cc1)[C@@H](C)CC
• InChI: InChI=1S/C45H71N7O7/c1-11-15-24-46-43(56)37(27-29(5)6)50-45(58)39(31(9)12-2)51-42(55)34-18-22-36(23-19-34)59-35-20-16-33(17-21-35)41(54)49-38(28-30(7)8)44(57)48-32(10)40(53)47-25-26-52(13-3)14-4/h16-23,29-32,37-39H,11-15,24-28H2,1-10H3,(H,46,56)(H,47,53)(H,48,57)(H,49,54)(H,50,58)(H,51,55)/t31-,32-,37-,38-,39-/m0/s1
• InChIKey: ITMQBGWEQWCWNG-PFQUCQDBSA-N
• XLogP: 5.18
• TPSA: 187.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.10
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide (CID 127038459) is 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide is CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCCN(CC)CC)cc2)cc1)[C@@H](C)CC.

What is the InChIKey of 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?

The InChIKey is ITMQBGWEQWCWNG-PFQUCQDBSA-N. The full InChI is InChI=1S/C45H71N7O7/c1-11-15-24-46-43(56)37(27-29(5)6)50-45(58)39(31(9)12-2)51-42(55)34-18-22-36(23-19-34)59-35-20-16-33(17-21-35)41(54)49-38(28-30(7)8)44(57)48-32(10)40(53)47-25-26-52(13-3)14-4/h16-23,29-32,37-39H,11-15,24-28H2,1-10H3,(H,46,56)(H,47,53)(H,48,57)(H,49,54)(H,50,58)(H,51,55)/t31-,32-,37-,38-,39-/m0/s1.

What are the key properties of 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?

4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 822.10 g/mol, XLogP of 5.18, 26 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 127038459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).