1-N-(2-amino-2-oxoethyl)-3-N-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide

C37H50N8O7 — CID 143537837

About 1-N-(2-amino-2-oxoethyl)-3-N-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide

1-N-(2-amino-2-oxoethyl)-3-N-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide (PubChem CID 143537837) has the molecular formula C37H50N8O7 and a molecular weight of 718.86 g/mol. Its IUPAC name is 1-N-(2-amino-2-oxoethyl)-3-N-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(2-amino-2-oxoethyl)-3-N-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide
• PubChem CID: 143537837
• Molecular Formula: C37H50N8O7
• Molecular Weight: 718.86 g/mol
• Exact Mass: 718.38
• IUPAC Name: 1-N-(2-amino-2-oxoethyl)-3-N-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CNC(=O)c2cccc(C(=O)NCC(N)=O)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C37H50N8O7/c1-21(39-5)32(48)44-31(37(2,3)4)36(52)45-20-25(17-28(45)35(51)43-27-15-9-11-22-10-6-7-14-26(22)27)42-30(47)19-41-34(50)24-13-8-12-23(16-24)33(49)40-18-29(38)46/h6-8,10,12-14,16,21,25,27-28,31,39H,9,11,15,17-20H2,1-5H3,(H2,38,46)(H,40,49)(H,41,50)(H,42,47)(H,43,51)(H,44,48)/t21-,25-,27+,28-,31+/m0/s1
• InChIKey: TYCVINUEIMDJHO-HAGMXVSUSA-N
• XLogP: 0.05
• TPSA: 220.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.86
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-amino-2-oxoethyl)-3-N-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-(2-amino-2-oxoethyl)-3-N-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide (CID 143537837) is 1-N-(2-amino-2-oxoethyl)-3-N-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-(2-amino-2-oxoethyl)-3-N-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-(2-amino-2-oxoethyl)-3-N-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CNC(=O)c2cccc(C(=O)NCC(N)=O)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 1-N-(2-amino-2-oxoethyl)-3-N-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide?

The InChIKey is TYCVINUEIMDJHO-HAGMXVSUSA-N. The full InChI is InChI=1S/C37H50N8O7/c1-21(39-5)32(48)44-31(37(2,3)4)36(52)45-20-25(17-28(45)35(51)43-27-15-9-11-22-10-6-7-14-26(22)27)42-30(47)19-41-34(50)24-13-8-12-23(16-24)33(49)40-18-29(38)46/h6-8,10,12-14,16,21,25,27-28,31,39H,9,11,15,17-20H2,1-5H3,(H2,38,46)(H,40,49)(H,41,50)(H,42,47)(H,43,51)(H,44,48)/t21-,25-,27+,28-,31+/m0/s1.

What are the key properties of 1-N-(2-amino-2-oxoethyl)-3-N-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide?

1-N-(2-amino-2-oxoethyl)-3-N-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide has a molecular weight of 718.86 g/mol, XLogP of 0.05, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(2-amino-2-oxoethyl)-3-N-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 143537837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).