5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide

C157H224N34O24 — CID 159537710

About 5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide

5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide (PubChem CID 159537710) has the molecular formula C157H224N34O24 and a molecular weight of 2971.73 g/mol. Its IUPAC name is 5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
• PubChem CID: 159537710
• Molecular Formula: C157H224N34O24
• Molecular Weight: 2971.73 g/mol
• Exact Mass: 2969.74
• IUPAC Name: 5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
• SMILES: CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](NC(=O)c2cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@H](C)CC)C3)[nH]n2)C[C@H]1C(=O)N[C@H](C)c1ccccc1.CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](NC(=O)c2cc(N)cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@H](C)CC)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(N)cc(C(=O)N[C@H]3C[C@@H](C(=O)NCc4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)NCc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C54H77N11O8.C52H73N11O8.C51H74N12O8/c1-11-30(3)45(62-47(66)34(7)56-9)53(72)64-28-41(26-43(64)51(70)58-32(5)36-19-15-13-16-20-36)60-49(68)38-23-39(25-40(55)24-38)50(69)61-42-27-44(52(71)59-33(6)37-21-17-14-18-22-37)65(29-42)54(73)46(31(4)12-2)63-48(67)35(8)57-10;1-30(54-9)43(64)60-41(51(3,4)5)49(70)62-28-37(24-39(62)47(68)56-26-32-17-13-11-14-18-32)58-45(66)34-21-35(23-36(53)22-34)46(67)59-38-25-40(48(69)57-27-33-19-15-12-16-20-33)63(29-38)50(71)42(52(6,7)8)61-44(65)31(2)55-10;1-11-28(3)42(58-44(64)32(7)52-9)50(70)62-26-36(23-40(62)48(68)54-30(5)34-19-15-13-16-20-34)56-46(66)38-25-39(61-60-38)47(67)57-37-24-41(49(69)55-31(6)35-21-17-14-18-22-35)63(27-37)51(71)43(29(4)12-2)59-45(65)33(8)53-10/h13-25,30-35,41-46,56-57H,11-12,26-29,55H2,1-10H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,66)(H,63,67);11-23,30-31,37-42,54-55H,24-29,53H2,1-10H3,(H,56,68)(H,57,69)(H,58,66)(H,59,67)(H,60,64)(H,61,65);13-22,25,28-33,36-37,40-43,52-53H,11-12,23-24,26-27H2,1-10H3,(H,54,68)(H,55,69)(H,56,66)(H,57,67)(H,58,64)(H,59,65)(H,60,61)/t30-,31-,32-,33-,34+,35+,41+,42+,43+,44+,45+,46+;30-,31-,37-,38-,39-,40-,41+,42+;28-,29-,30-,31-,32+,33+,36+,37+,40+,41+,42+,43+/m101/s1
• InChIKey: MDUNFODRCXEDEQ-PSWCFWGQSA-N
• XLogP: 6.12
• TPSA: 798.56 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 33
• Rotatable Bonds: 62
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2971.73
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide?

The IUPAC name of 5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide (CID 159537710) is 5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide.

What is the SMILES notation for 5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide?

The canonical SMILES for 5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide is CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](NC(=O)c2cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@H](C)CC)C3)[nH]n2)C[C@H]1C(=O)N[C@H](C)c1ccccc1.CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](NC(=O)c2cc(N)cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@H](C)CC)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(N)cc(C(=O)N[C@H]3C[C@@H](C(=O)NCc4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)NCc1ccccc1)C(C)(C)C.

What is the InChIKey of 5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide?

The InChIKey is MDUNFODRCXEDEQ-PSWCFWGQSA-N. The full InChI is InChI=1S/C54H77N11O8.C52H73N11O8.C51H74N12O8/c1-11-30(3)45(62-47(66)34(7)56-9)53(72)64-28-41(26-43(64)51(70)58-32(5)36-19-15-13-16-20-36)60-49(68)38-23-39(25-40(55)24-38)50(69)61-42-27-44(52(71)59-33(6)37-21-17-14-18-22-37)65(29-42)54(73)46(31(4)12-2)63-48(67)35(8)57-10;1-30(54-9)43(64)60-41(51(3,4)5)49(70)62-28-37(24-39(62)47(68)56-26-32-17-13-11-14-18-32)58-45(66)34-21-35(23-36(53)22-34)46(67)59-38-25-40(48(69)57-27-33-19-15-12-16-20-33)63(29-38)50(71)42(52(6,7)8)61-44(65)31(2)55-10;1-11-28(3)42(58-44(64)32(7)52-9)50(70)62-26-36(23-40(62)48(68)54-30(5)34-19-15-13-16-20-34)56-46(66)38-25-39(61-60-38)47(67)57-37-24-41(49(69)55-31(6)35-21-17-14-18-22-35)63(27-37)51(71)43(29(4)12-2)59-45(65)33(8)53-10/h13-25,30-35,41-46,56-57H,11-12,26-29,55H2,1-10H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,66)(H,63,67);11-23,30-31,37-42,54-55H,24-29,53H2,1-10H3,(H,56,68)(H,57,69)(H,58,66)(H,59,67)(H,60,64)(H,61,65);13-22,25,28-33,36-37,40-43,52-53H,11-12,23-24,26-27H2,1-10H3,(H,54,68)(H,55,69)(H,56,66)(H,57,67)(H,58,64)(H,59,65)(H,60,61)/t30-,31-,32-,33-,34+,35+,41+,42+,43+,44+,45+,46+;30-,31-,37-,38-,39-,40-,41+,42+;28-,29-,30-,31-,32+,33+,36+,37+,40+,41+,42+,43+/m101/s1.

What are the key properties of 5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide?

5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide has a molecular weight of 2971.73 g/mol, XLogP of 6.12, 62 rotatable bonds, 27 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 159537710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).