1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C54H76N10O10 — CID 24994552

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](CO)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)N[C@H](CO)c1ccccc1)C(C)(C)C
InChIInChI=1S/C54H76N10O10/c1-31(55-9)45(67)61-43(53(3,4)5)51(73)63-27-37(25-41(63)49(71)59-39(29-65)33-17-13-11-14-18-33)57-47(69)35-21-23-36(24-22-35)48(70)58-38-26-42(50(72)60-40(30-66)34-19-15-12-16-20-34)64(28-38)52(74)44(54(6,7)8)62-46(68)32(2)56-10/h11-24,31-32,37-44,55-56,65-66H,25-30H2,1-10H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,67)(H,62,68)/t31-,32-,37-,38-,39+,40+,41-,42-,43+,44+/m0/s1
InChIKeyHREMBHDAGVKXAP-PUGYGLGLSA-N
MW1025.26 g/mol
LogP1.06
Rot. Bonds20

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

1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 24994552) has the molecular formula C54H76N10O10 and a molecular weight of 1025.26 g/mol. Its IUPAC name is 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID24994552
Molecular FormulaC54H76N10O10
Molecular Weight1025.26 g/mol
Exact Mass1024.57
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](CO)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)N[C@H](CO)c1ccccc1)C(C)(C)C
InChIInChI=1S/C54H76N10O10/c1-31(55-9)45(67)61-43(53(3,4)5)51(73)63-27-37(25-41(63)49(71)59-39(29-65)33-17-13-11-14-18-33)57-47(69)35-21-23-36(24-22-35)48(70)58-38-26-42(50(72)60-40(30-66)34-19-15-12-16-20-34)64(28-38)52(74)44(54(6,7)8)62-46(68)32(2)56-10/h11-24,31-32,37-44,55-56,65-66H,25-30H2,1-10H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,67)(H,62,68)/t31-,32-,37-,38-,39+,40+,41-,42-,43+,44+/m0/s1
InChIKeyHREMBHDAGVKXAP-PUGYGLGLSA-N
XLogP1.06
TPSA279.74 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.26
LogP ≤ 51.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 24994552) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](CO)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)N[C@H](CO)c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is HREMBHDAGVKXAP-PUGYGLGLSA-N. The full InChI is InChI=1S/C54H76N10O10/c1-31(55-9)45(67)61-43(53(3,4)5)51(73)63-27-37(25-41(63)49(71)59-39(29-65)33-17-13-11-14-18-33)57-47(69)35-21-23-36(24-22-35)48(70)58-38-26-42(50(72)60-40(30-66)34-19-15-12-16-20-34)64(28-38)52(74)44(54(6,7)8)62-46(68)32(2)56-10/h11-24,31-32,37-44,55-56,65-66H,25-30H2,1-10H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,67)(H,62,68)/t31-,32-,37-,38-,39+,40+,41-,42-,43+,44+/m0/s1.
What are the key properties of 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1025.26 g/mol, XLogP of 1.06, 20 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 24994552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).