3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(morpholin-4-ylsulfonyl)amino]-1-N-(1-pyridin-3-ylethyl)benzene-1,3-dicarboxamide

C39H54N8O7S — CID 59297915

About 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(morpholin-4-ylsulfonyl)amino]-1-N-(1-pyridin-3-ylethyl)benzene-1,3-dicarboxamide

3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(morpholin-4-ylsulfonyl)amino]-1-N-(1-pyridin-3-ylethyl)benzene-1,3-dicarboxamide (PubChem CID 59297915) has the molecular formula C39H54N8O7S and a molecular weight of 778.98 g/mol. Its IUPAC name is 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(morpholin-4-ylsulfonyl)amino]-1-N-(1-pyridin-3-ylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(morpholin-4-ylsulfonyl)amino]-1-N-(1-pyridin-3-ylethyl)benzene-1,3-dicarboxamide
• PubChem CID: 59297915
• Molecular Formula: C39H54N8O7S
• Molecular Weight: 778.98 g/mol
• Exact Mass: 778.38
• IUPAC Name: 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(morpholin-4-ylsulfonyl)amino]-1-N-(1-pyridin-3-ylethyl)benzene-1,3-dicarboxamide
• SMILES: CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2cccnc2)cc(N(C)S(=O)(=O)N2CCOCC2)c1)C(C)C
• InChI: InChI=1S/C39H54N8O7S/c1-7-41-39(51)35(26(2)3)45-36(48)28(5)42-25-33(20-29-12-9-8-10-13-29)44-38(50)32-21-31(37(49)43-27(4)30-14-11-15-40-24-30)22-34(23-32)46(6)55(52,53)47-16-18-54-19-17-47/h8-15,21-24,26-28,33,35,42H,7,16-20,25H2,1-6H3,(H,41,51)(H,43,49)(H,44,50)(H,45,48)/t27?,28-,33-,35-/m0/s1
• InChIKey: UOWNGGCXOKQOSA-DSJXZWMHSA-N
• XLogP: 2.18
• TPSA: 191.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.98
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(morpholin-4-ylsulfonyl)amino]-1-N-(1-pyridin-3-ylethyl)benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(morpholin-4-ylsulfonyl)amino]-1-N-(1-pyridin-3-ylethyl)benzene-1,3-dicarboxamide (CID 59297915) is 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(morpholin-4-ylsulfonyl)amino]-1-N-(1-pyridin-3-ylethyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(morpholin-4-ylsulfonyl)amino]-1-N-(1-pyridin-3-ylethyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(morpholin-4-ylsulfonyl)amino]-1-N-(1-pyridin-3-ylethyl)benzene-1,3-dicarboxamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2cccnc2)cc(N(C)S(=O)(=O)N2CCOCC2)c1)C(C)C.

What is the InChIKey of 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(morpholin-4-ylsulfonyl)amino]-1-N-(1-pyridin-3-ylethyl)benzene-1,3-dicarboxamide?

The InChIKey is UOWNGGCXOKQOSA-DSJXZWMHSA-N. The full InChI is InChI=1S/C39H54N8O7S/c1-7-41-39(51)35(26(2)3)45-36(48)28(5)42-25-33(20-29-12-9-8-10-13-29)44-38(50)32-21-31(37(49)43-27(4)30-14-11-15-40-24-30)22-34(23-32)46(6)55(52,53)47-16-18-54-19-17-47/h8-15,21-24,26-28,33,35,42H,7,16-20,25H2,1-6H3,(H,41,51)(H,43,49)(H,44,50)(H,45,48)/t27?,28-,33-,35-/m0/s1.

What are the key properties of 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(morpholin-4-ylsulfonyl)amino]-1-N-(1-pyridin-3-ylethyl)benzene-1,3-dicarboxamide?

3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(morpholin-4-ylsulfonyl)amino]-1-N-(1-pyridin-3-ylethyl)benzene-1,3-dicarboxamide has a molecular weight of 778.98 g/mol, XLogP of 2.18, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(morpholin-4-ylsulfonyl)amino]-1-N-(1-pyridin-3-ylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 59297915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).