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

C50H72N12O8 — CID 53232926

IUPAC5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
SMILESCN[C@H](C)C(=O)N[C@@H](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(C)(C)C)C3)[nH]n2)CC1C(=O)N[C@H](C)c1ccccc1)C(C)C
InChIInChI=1S/C50H72N12O8/c1-27(2)40(57-42(63)30(5)51-10)48(69)61-25-34(22-38(61)46(67)53-28(3)32-18-14-12-15-19-32)55-44(65)36-24-37(60-59-36)45(66)56-35-23-39(47(68)54-29(4)33-20-16-13-17-21-33)62(26-35)49(70)41(50(7,8)9)58-43(64)31(6)52-11/h12-21,24,27-31,34-35,38-41,51-52H,22-23,25-26H2,1-11H3,(H,53,67)(H,54,68)(H,55,65)(H,56,66)(H,57,63)(H,58,64)(H,59,60)/t28-,29-,30-,31-,34+,35+,38?,39+,40-,41+/m1/s1
InChIKeyTTZWFTYEMFASEY-PSWIQCHGSA-N
MW969.20 g/mol
LogP1.45
Rot. Bonds19

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

5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide (PubChem CID 53232926) has the molecular formula C50H72N12O8 and a molecular weight of 969.20 g/mol. Its IUPAC name is 5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
PubChem CID53232926
Molecular FormulaC50H72N12O8
Molecular Weight969.20 g/mol
Exact Mass968.56
IUPAC Name5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
SMILESCN[C@H](C)C(=O)N[C@@H](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(C)(C)C)C3)[nH]n2)CC1C(=O)N[C@H](C)c1ccccc1)C(C)C
InChIInChI=1S/C50H72N12O8/c1-27(2)40(57-42(63)30(5)51-10)48(69)61-25-34(22-38(61)46(67)53-28(3)32-18-14-12-15-19-32)55-44(65)36-24-37(60-59-36)45(66)56-35-23-39(47(68)54-29(4)33-20-16-13-17-21-33)62(26-35)49(70)41(50(7,8)9)58-43(64)31(6)52-11/h12-21,24,27-31,34-35,38-41,51-52H,22-23,25-26H2,1-11H3,(H,53,67)(H,54,68)(H,55,65)(H,56,66)(H,57,63)(H,58,64)(H,59,60)/t28-,29-,30-,31-,34+,35+,38?,39+,40-,41+/m1/s1
InChIKeyTTZWFTYEMFASEY-PSWIQCHGSA-N
XLogP1.45
TPSA267.96 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.20
LogP ≤ 51.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide with MolForge

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Related Compounds

3-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-methyl-5-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]pyrazole-3,5-dicarboxamide
CID 53232819
5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-3-N-[(3S)-5-(9H-fluoren-9-ylcarbamoyl)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride
CID 53232707
3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N,5-N-dimethyl-1H-pyrazole-3,5-dicarboxamide;methane;3-N-[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-5-N-[(3S,5S)-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;tetrahydrochloride
CID 161434516
3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride
CID 157166359
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
3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 58384260
3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 123486102
1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride
CID 162333942
N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide
CID 123178992
4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide
CID 76772645
1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;2-N,6-N-bis[(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]-4-oxopyran-2,6-dicarboxamide
CID 159382927
4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride
CID 160955627

Frequently Asked Questions

What is the IUPAC name of 5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide?
The IUPAC name of 5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide (CID 53232926) is 5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide is CN[C@H](C)C(=O)N[C@@H](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(C)(C)C)C3)[nH]n2)CC1C(=O)N[C@H](C)c1ccccc1)C(C)C.
What is the InChIKey of 5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide?
The InChIKey is TTZWFTYEMFASEY-PSWIQCHGSA-N. The full InChI is InChI=1S/C50H72N12O8/c1-27(2)40(57-42(63)30(5)51-10)48(69)61-25-34(22-38(61)46(67)53-28(3)32-18-14-12-15-19-32)55-44(65)36-24-37(60-59-36)45(66)56-35-23-39(47(68)54-29(4)33-20-16-13-17-21-33)62(26-35)49(70)41(50(7,8)9)58-43(64)31(6)52-11/h12-21,24,27-31,34-35,38-41,51-52H,22-23,25-26H2,1-11H3,(H,53,67)(H,54,68)(H,55,65)(H,56,66)(H,57,63)(H,58,64)(H,59,60)/t28-,29-,30-,31-,34+,35+,38?,39+,40-,41+/m1/s1.
What are the key properties of 5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide?
5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide has a molecular weight of 969.20 g/mol, XLogP of 1.45, 19 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 53232926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).