(2R,5R)-9-amino-2-(4-aminobutyl)-5-[[(2R,5R)-2-(4-aminobutyl)-6-hydroxy-4-oxo-5-(4-oxopentanoylamino)hexanoyl]amino]-N-[(3R,6S)-2,7-dimethyl-6-[[(2S)-3-methylbutan-2-yl]carbamoyl]-4-oxooctan-3-yl]-4-oxononanamide;(2S)-N'-dodecyl-2-[[(2S,5R)-6-methyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-propan-2-ylheptanoyl]amino]butanediamide;(2S)-N-[(2S)-6-(ethylamino)-1-(4-hydroxyphenyl)-2-methyl-3,6-dioxohexan-2-yl]-1-[(2R)-2-[[(2R)-4-[(2R)-1-[(2S,5R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C125H212N18O26 — CID 160570490

About (2R,5R)-9-amino-2-(4-aminobutyl)-5-[[(2R,5R)-2-(4-aminobutyl)-6-hydroxy-4-oxo-5-(4-oxopentanoylamino)hexanoyl]amino]-N-[(3R,6S)-2,7-dimethyl-6-[[(2S)-3-methylbutan-2-yl]carbamoyl]-4-oxooctan-3-yl]-4-oxononanamide;(2S)-N'-dodecyl-2-[[(2S,5R)-6-methyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-propan-2-ylheptanoyl]amino]butanediamide;(2S)-N-[(2S)-6-(ethylamino)-1-(4-hydroxyphenyl)-2-methyl-3,6-dioxohexan-2-yl]-1-[(2R)-2-[[(2R)-4-[(2R)-1-[(2S,5R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2R,5R)-9-amino-2-(4-aminobutyl)-5-[[(2R,5R)-2-(4-aminobutyl)-6-hydroxy-4-oxo-5-(4-oxopentanoylamino)hexanoyl]amino]-N-[(3R,6S)-2,7-dimethyl-6-[[(2S)-3-methylbutan-2-yl]carbamoyl]-4-oxooctan-3-yl]-4-oxononanamide;(2S)-N'-dodecyl-2-[[(2S,5R)-6-methyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-propan-2-ylheptanoyl]amino]butanediamide;(2S)-N-[(2S)-6-(ethylamino)-1-(4-hydroxyphenyl)-2-methyl-3,6-dioxohexan-2-yl]-1-[(2R)-2-[[(2R)-4-[(2R)-1-[(2S,5R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 160570490) has the molecular formula C125H212N18O26 and a molecular weight of 2383.17 g/mol. Its IUPAC name is (2R,5R)-9-amino-2-(4-aminobutyl)-5-[[(2R,5R)-2-(4-aminobutyl)-6-hydroxy-4-oxo-5-(4-oxopentanoylamino)hexanoyl]amino]-N-[(3R,6S)-2,7-dimethyl-6-[[(2S)-3-methylbutan-2-yl]carbamoyl]-4-oxooctan-3-yl]-4-oxononanamide;(2S)-N'-dodecyl-2-[[(2S,5R)-6-methyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-propan-2-ylheptanoyl]amino]butanediamide;(2S)-N-[(2S)-6-(ethylamino)-1-(4-hydroxyphenyl)-2-methyl-3,6-dioxohexan-2-yl]-1-[(2R)-2-[[(2R)-4-[(2R)-1-[(2S,5R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,5R)-9-amino-2-(4-aminobutyl)-5-[[(2R,5R)-2-(4-aminobutyl)-6-hydroxy-4-oxo-5-(4-oxopentanoylamino)hexanoyl]amino]-N-[(3R,6S)-2,7-dimethyl-6-[[(2S)-3-methylbutan-2-yl]carbamoyl]-4-oxooctan-3-yl]-4-oxononanamide;(2S)-N'-dodecyl-2-[[(2S,5R)-6-methyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-propan-2-ylheptanoyl]amino]butanediamide;(2S)-N-[(2S)-6-(ethylamino)-1-(4-hydroxyphenyl)-2-methyl-3,6-dioxohexan-2-yl]-1-[(2R)-2-[[(2R)-4-[(2R)-1-[(2S,5R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 160570490
• Molecular Formula: C125H212N18O26
• Molecular Weight: 2383.17 g/mol
• Exact Mass: 2381.58
• IUPAC Name: (2R,5R)-9-amino-2-(4-aminobutyl)-5-[[(2R,5R)-2-(4-aminobutyl)-6-hydroxy-4-oxo-5-(4-oxopentanoylamino)hexanoyl]amino]-N-[(3R,6S)-2,7-dimethyl-6-[[(2S)-3-methylbutan-2-yl]carbamoyl]-4-oxooctan-3-yl]-4-oxononanamide;(2S)-N'-dodecyl-2-[[(2S,5R)-6-methyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-propan-2-ylheptanoyl]amino]butanediamide;(2S)-N-[(2S)-6-(ethylamino)-1-(4-hydroxyphenyl)-2-methyl-3,6-dioxohexan-2-yl]-1-[(2R)-2-[[(2R)-4-[(2R)-1-[(2S,5R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)CCC(=O)N[C@H](CO)C(=O)C[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](C(=O)C[C@H](C(=O)N[C@@H](C)C(C)C)C(C)C)C(C)C.CCCCCCCCCCCCNC(=O)C[C@H](NC(=O)C(CC(=O)[C@H](NC(=O)[C@@H](CC(C)=O)C(C)C)C(C)C)C(C)C)C(N)=O.CCNC(=O)CCC(=O)[C@](C)(Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H](CC(=O)[C@H]1CCCN1C(=O)[C@H](CO)CC(=O)[C@H](C)C(C)O)Cc1cnc[nH]1)C(C)C
• InChI: InChI=1S/C46H67N7O11.C44H81N7O9.C35H64N4O6/c1-7-48-40(60)17-16-39(59)46(6,23-30-12-14-34(56)15-13-30)51-43(62)36-11-9-19-53(36)45(64)41(27(2)3)50-42(61)31(20-33-24-47-26-49-33)21-38(58)35-10-8-18-52(35)44(63)32(25-54)22-37(57)28(4)29(5)55;1-27(2)31(8)48-44(60)34(28(3)4)25-39(56)41(29(5)6)51-43(59)33(16-10-13-21-46)23-37(54)35(17-11-14-22-47)50-42(58)32(15-9-12-20-45)24-38(55)36(26-52)49-40(57)19-18-30(7)53;1-9-10-11-12-13-14-15-16-17-18-19-37-31(42)22-29(33(36)43)38-34(44)28(24(4)5)21-30(41)32(25(6)7)39-35(45)27(23(2)3)20-26(8)40/h12-15,24,26-29,31-32,35-36,41,54-56H,7-11,16-23,25H2,1-6H3,(H,47,49)(H,48,60)(H,50,61)(H,51,62);27-29,31-36,41,52H,9-26,45-47H2,1-8H3,(H,48,60)(H,49,57)(H,50,58)(H,51,59);23-25,27-29,32H,9-22H2,1-8H3,(H2,36,43)(H,37,42)(H,38,44)(H,39,45)/t28-,29?,31-,32+,35-,36+,41-,46+;31-,32+,33+,34-,35+,36+,41+;27-,28?,29-,32+/m100/s1
• InChIKey: RAMGBUHULBQHDB-OMDGQBJKSA-N
• XLogP: 8.94
• TPSA: 716.00 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 30
• Rotatable Bonds: 85
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2383.17
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-9-amino-2-(4-aminobutyl)-5-[[(2R,5R)-2-(4-aminobutyl)-6-hydroxy-4-oxo-5-(4-oxopentanoylamino)hexanoyl]amino]-N-[(3R,6S)-2,7-dimethyl-6-[[(2S)-3-methylbutan-2-yl]carbamoyl]-4-oxooctan-3-yl]-4-oxononanamide;(2S)-N'-dodecyl-2-[[(2S,5R)-6-methyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-propan-2-ylheptanoyl]amino]butanediamide;(2S)-N-[(2S)-6-(ethylamino)-1-(4-hydroxyphenyl)-2-methyl-3,6-dioxohexan-2-yl]-1-[(2R)-2-[[(2R)-4-[(2R)-1-[(2S,5R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,5R)-9-amino-2-(4-aminobutyl)-5-[[(2R,5R)-2-(4-aminobutyl)-6-hydroxy-4-oxo-5-(4-oxopentanoylamino)hexanoyl]amino]-N-[(3R,6S)-2,7-dimethyl-6-[[(2S)-3-methylbutan-2-yl]carbamoyl]-4-oxooctan-3-yl]-4-oxononanamide;(2S)-N'-dodecyl-2-[[(2S,5R)-6-methyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-propan-2-ylheptanoyl]amino]butanediamide;(2S)-N-[(2S)-6-(ethylamino)-1-(4-hydroxyphenyl)-2-methyl-3,6-dioxohexan-2-yl]-1-[(2R)-2-[[(2R)-4-[(2R)-1-[(2S,5R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 160570490) is (2R,5R)-9-amino-2-(4-aminobutyl)-5-[[(2R,5R)-2-(4-aminobutyl)-6-hydroxy-4-oxo-5-(4-oxopentanoylamino)hexanoyl]amino]-N-[(3R,6S)-2,7-dimethyl-6-[[(2S)-3-methylbutan-2-yl]carbamoyl]-4-oxooctan-3-yl]-4-oxononanamide;(2S)-N'-dodecyl-2-[[(2S,5R)-6-methyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-propan-2-ylheptanoyl]amino]butanediamide;(2S)-N-[(2S)-6-(ethylamino)-1-(4-hydroxyphenyl)-2-methyl-3,6-dioxohexan-2-yl]-1-[(2R)-2-[[(2R)-4-[(2R)-1-[(2S,5R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,5R)-9-amino-2-(4-aminobutyl)-5-[[(2R,5R)-2-(4-aminobutyl)-6-hydroxy-4-oxo-5-(4-oxopentanoylamino)hexanoyl]amino]-N-[(3R,6S)-2,7-dimethyl-6-[[(2S)-3-methylbutan-2-yl]carbamoyl]-4-oxooctan-3-yl]-4-oxononanamide;(2S)-N'-dodecyl-2-[[(2S,5R)-6-methyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-propan-2-ylheptanoyl]amino]butanediamide;(2S)-N-[(2S)-6-(ethylamino)-1-(4-hydroxyphenyl)-2-methyl-3,6-dioxohexan-2-yl]-1-[(2R)-2-[[(2R)-4-[(2R)-1-[(2S,5R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,5R)-9-amino-2-(4-aminobutyl)-5-[[(2R,5R)-2-(4-aminobutyl)-6-hydroxy-4-oxo-5-(4-oxopentanoylamino)hexanoyl]amino]-N-[(3R,6S)-2,7-dimethyl-6-[[(2S)-3-methylbutan-2-yl]carbamoyl]-4-oxooctan-3-yl]-4-oxononanamide;(2S)-N'-dodecyl-2-[[(2S,5R)-6-methyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-propan-2-ylheptanoyl]amino]butanediamide;(2S)-N-[(2S)-6-(ethylamino)-1-(4-hydroxyphenyl)-2-methyl-3,6-dioxohexan-2-yl]-1-[(2R)-2-[[(2R)-4-[(2R)-1-[(2S,5R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is CC(=O)CCC(=O)N[C@H](CO)C(=O)C[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](C(=O)C[C@H](C(=O)N[C@@H](C)C(C)C)C(C)C)C(C)C.CCCCCCCCCCCCNC(=O)C[C@H](NC(=O)C(CC(=O)[C@H](NC(=O)[C@@H](CC(C)=O)C(C)C)C(C)C)C(C)C)C(N)=O.CCNC(=O)CCC(=O)[C@](C)(Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H](CC(=O)[C@H]1CCCN1C(=O)[C@H](CO)CC(=O)[C@H](C)C(C)O)Cc1cnc[nH]1)C(C)C.

What is the InChIKey of (2R,5R)-9-amino-2-(4-aminobutyl)-5-[[(2R,5R)-2-(4-aminobutyl)-6-hydroxy-4-oxo-5-(4-oxopentanoylamino)hexanoyl]amino]-N-[(3R,6S)-2,7-dimethyl-6-[[(2S)-3-methylbutan-2-yl]carbamoyl]-4-oxooctan-3-yl]-4-oxononanamide;(2S)-N'-dodecyl-2-[[(2S,5R)-6-methyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-propan-2-ylheptanoyl]amino]butanediamide;(2S)-N-[(2S)-6-(ethylamino)-1-(4-hydroxyphenyl)-2-methyl-3,6-dioxohexan-2-yl]-1-[(2R)-2-[[(2R)-4-[(2R)-1-[(2S,5R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is RAMGBUHULBQHDB-OMDGQBJKSA-N. The full InChI is InChI=1S/C46H67N7O11.C44H81N7O9.C35H64N4O6/c1-7-48-40(60)17-16-39(59)46(6,23-30-12-14-34(56)15-13-30)51-43(62)36-11-9-19-53(36)45(64)41(27(2)3)50-42(61)31(20-33-24-47-26-49-33)21-38(58)35-10-8-18-52(35)44(63)32(25-54)22-37(57)28(4)29(5)55;1-27(2)31(8)48-44(60)34(28(3)4)25-39(56)41(29(5)6)51-43(59)33(16-10-13-21-46)23-37(54)35(17-11-14-22-47)50-42(58)32(15-9-12-20-45)24-38(55)36(26-52)49-40(57)19-18-30(7)53;1-9-10-11-12-13-14-15-16-17-18-19-37-31(42)22-29(33(36)43)38-34(44)28(24(4)5)21-30(41)32(25(6)7)39-35(45)27(23(2)3)20-26(8)40/h12-15,24,26-29,31-32,35-36,41,54-56H,7-11,16-23,25H2,1-6H3,(H,47,49)(H,48,60)(H,50,61)(H,51,62);27-29,31-36,41,52H,9-26,45-47H2,1-8H3,(H,48,60)(H,49,57)(H,50,58)(H,51,59);23-25,27-29,32H,9-22H2,1-8H3,(H2,36,43)(H,37,42)(H,38,44)(H,39,45)/t28-,29?,31-,32+,35-,36+,41-,46+;31-,32+,33+,34-,35+,36+,41+;27-,28?,29-,32+/m100/s1.

What are the key properties of (2R,5R)-9-amino-2-(4-aminobutyl)-5-[[(2R,5R)-2-(4-aminobutyl)-6-hydroxy-4-oxo-5-(4-oxopentanoylamino)hexanoyl]amino]-N-[(3R,6S)-2,7-dimethyl-6-[[(2S)-3-methylbutan-2-yl]carbamoyl]-4-oxooctan-3-yl]-4-oxononanamide;(2S)-N'-dodecyl-2-[[(2S,5R)-6-methyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-propan-2-ylheptanoyl]amino]butanediamide;(2S)-N-[(2S)-6-(ethylamino)-1-(4-hydroxyphenyl)-2-methyl-3,6-dioxohexan-2-yl]-1-[(2R)-2-[[(2R)-4-[(2R)-1-[(2S,5R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

(2R,5R)-9-amino-2-(4-aminobutyl)-5-[[(2R,5R)-2-(4-aminobutyl)-6-hydroxy-4-oxo-5-(4-oxopentanoylamino)hexanoyl]amino]-N-[(3R,6S)-2,7-dimethyl-6-[[(2S)-3-methylbutan-2-yl]carbamoyl]-4-oxooctan-3-yl]-4-oxononanamide;(2S)-N'-dodecyl-2-[[(2S,5R)-6-methyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-propan-2-ylheptanoyl]amino]butanediamide;(2S)-N-[(2S)-6-(ethylamino)-1-(4-hydroxyphenyl)-2-methyl-3,6-dioxohexan-2-yl]-1-[(2R)-2-[[(2R)-4-[(2R)-1-[(2S,5R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 2383.17 g/mol, XLogP of 8.94, 85 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-9-amino-2-(4-aminobutyl)-5-[[(2R,5R)-2-(4-aminobutyl)-6-hydroxy-4-oxo-5-(4-oxopentanoylamino)hexanoyl]amino]-N-[(3R,6S)-2,7-dimethyl-6-[[(2S)-3-methylbutan-2-yl]carbamoyl]-4-oxooctan-3-yl]-4-oxononanamide;(2S)-N'-dodecyl-2-[[(2S,5R)-6-methyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-propan-2-ylheptanoyl]amino]butanediamide;(2S)-N-[(2S)-6-(ethylamino)-1-(4-hydroxyphenyl)-2-methyl-3,6-dioxohexan-2-yl]-1-[(2R)-2-[[(2R)-4-[(2R)-1-[(2S,5R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 160570490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).