(3S)-1-[2-[[(3R)-2-[[1-[(3R)-2-[[2-(10,12-dimethyltetradecanoylamino)acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxopentanoyl]-3-hydroxy-N-propylpyrrolidine-2-carboxamide;methanamine

C51H86N8O12 — CID 143909890

About (3S)-1-[2-[[(3R)-2-[[1-[(3R)-2-[[2-(10,12-dimethyltetradecanoylamino)acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxopentanoyl]-3-hydroxy-N-propylpyrrolidine-2-carboxamide;methanamine

(3S)-1-[2-[[(3R)-2-[[1-[(3R)-2-[[2-(10,12-dimethyltetradecanoylamino)acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxopentanoyl]-3-hydroxy-N-propylpyrrolidine-2-carboxamide;methanamine (PubChem CID 143909890) has the molecular formula C51H86N8O12 and a molecular weight of 1003.29 g/mol. Its IUPAC name is (3S)-1-[2-[[(3R)-2-[[1-[(3R)-2-[[2-(10,12-dimethyltetradecanoylamino)acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxopentanoyl]-3-hydroxy-N-propylpyrrolidine-2-carboxamide;methanamine.

Molecular Properties

• Compound Name: (3S)-1-[2-[[(3R)-2-[[1-[(3R)-2-[[2-(10,12-dimethyltetradecanoylamino)acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxopentanoyl]-3-hydroxy-N-propylpyrrolidine-2-carboxamide;methanamine
• PubChem CID: 143909890
• Molecular Formula: C51H86N8O12
• Molecular Weight: 1003.29 g/mol
• Exact Mass: 1002.64
• IUPAC Name: (3S)-1-[2-[[(3R)-2-[[1-[(3R)-2-[[2-(10,12-dimethyltetradecanoylamino)acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxopentanoyl]-3-hydroxy-N-propylpyrrolidine-2-carboxamide;methanamine
• SMILES: CCCNC(=O)C1[C@@H](O)CCN1C(=O)C(CCC=O)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)CNC(=O)CCCCCCCCC(C)CC(C)CC)[C@@H](C)O)[C@H](O)Cc1ccc(O)cc1.CN
• InChI: InChI=1S/C50H81N7O12.CH5N/c1-6-25-51-48(67)45-39(61)24-27-57(45)49(68)37(17-15-28-58)53-47(66)44(40(62)30-35-20-22-36(60)23-21-35)55-46(65)38-18-14-26-56(38)50(69)43(34(5)59)54-42(64)31-52-41(63)19-13-11-9-8-10-12-16-33(4)29-32(3)7-2;1-2/h20-23,28,32-34,37-40,43-45,59-62H,6-19,24-27,29-31H2,1-5H3,(H,51,67)(H,52,63)(H,53,66)(H,54,64)(H,55,65);2H2,1H3/t32?,33?,34-,37?,38?,39+,40-,43?,44?,45?;/m1./s1
• InChIKey: HIUIDEDAIHFRJX-SKVNXLPCSA-N
• XLogP: 1.47
• TPSA: 310.13 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.29
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[(3R)-2-[[1-[(3R)-2-[[2-(10,12-dimethyltetradecanoylamino)acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxopentanoyl]-3-hydroxy-N-propylpyrrolidine-2-carboxamide;methanamine?

The IUPAC name of (3S)-1-[2-[[(3R)-2-[[1-[(3R)-2-[[2-(10,12-dimethyltetradecanoylamino)acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxopentanoyl]-3-hydroxy-N-propylpyrrolidine-2-carboxamide;methanamine (CID 143909890) is (3S)-1-[2-[[(3R)-2-[[1-[(3R)-2-[[2-(10,12-dimethyltetradecanoylamino)acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxopentanoyl]-3-hydroxy-N-propylpyrrolidine-2-carboxamide;methanamine.

What is the SMILES notation for (3S)-1-[2-[[(3R)-2-[[1-[(3R)-2-[[2-(10,12-dimethyltetradecanoylamino)acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxopentanoyl]-3-hydroxy-N-propylpyrrolidine-2-carboxamide;methanamine?

The canonical SMILES for (3S)-1-[2-[[(3R)-2-[[1-[(3R)-2-[[2-(10,12-dimethyltetradecanoylamino)acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxopentanoyl]-3-hydroxy-N-propylpyrrolidine-2-carboxamide;methanamine is CCCNC(=O)C1[C@@H](O)CCN1C(=O)C(CCC=O)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)CNC(=O)CCCCCCCCC(C)CC(C)CC)[C@@H](C)O)[C@H](O)Cc1ccc(O)cc1.CN.

What is the InChIKey of (3S)-1-[2-[[(3R)-2-[[1-[(3R)-2-[[2-(10,12-dimethyltetradecanoylamino)acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxopentanoyl]-3-hydroxy-N-propylpyrrolidine-2-carboxamide;methanamine?

The InChIKey is HIUIDEDAIHFRJX-SKVNXLPCSA-N. The full InChI is InChI=1S/C50H81N7O12.CH5N/c1-6-25-51-48(67)45-39(61)24-27-57(45)49(68)37(17-15-28-58)53-47(66)44(40(62)30-35-20-22-36(60)23-21-35)55-46(65)38-18-14-26-56(38)50(69)43(34(5)59)54-42(64)31-52-41(63)19-13-11-9-8-10-12-16-33(4)29-32(3)7-2;1-2/h20-23,28,32-34,37-40,43-45,59-62H,6-19,24-27,29-31H2,1-5H3,(H,51,67)(H,52,63)(H,53,66)(H,54,64)(H,55,65);2H2,1H3/t32?,33?,34-,37?,38?,39+,40-,43?,44?,45?;/m1./s1.

What are the key properties of (3S)-1-[2-[[(3R)-2-[[1-[(3R)-2-[[2-(10,12-dimethyltetradecanoylamino)acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxopentanoyl]-3-hydroxy-N-propylpyrrolidine-2-carboxamide;methanamine?

(3S)-1-[2-[[(3R)-2-[[1-[(3R)-2-[[2-(10,12-dimethyltetradecanoylamino)acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxopentanoyl]-3-hydroxy-N-propylpyrrolidine-2-carboxamide;methanamine has a molecular weight of 1003.29 g/mol, XLogP of 1.47, 31 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-[[(3R)-2-[[1-[(3R)-2-[[2-(10,12-dimethyltetradecanoylamino)acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxopentanoyl]-3-hydroxy-N-propylpyrrolidine-2-carboxamide;methanamine is sourced from PubChem (CID 143909890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).