(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine

C100H171N15O19 — CID 167672034

About (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine (PubChem CID 167672034) has the molecular formula C100H171N15O19 and a molecular weight of 1887.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine
• PubChem CID: 167672034
• Molecular Formula: C100H171N15O19
• Molecular Weight: 1887.55 g/mol
• Exact Mass: 1886.29
• IUPAC Name: (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine
• SMILES: CCCCCNC(=O)CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCC(=O)ON1C(=O)CCC1=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CN
• InChI: InChI=1S/C50H87N7O8.C49H79N7O11.CH5N/c1-14-16-21-28-51-41(58)27-20-22-29-52-48(61)38(31-37-24-18-17-19-25-37)53-47(60)36(8)46(65-13)39-26-23-30-57(39)42(59)32-40(64-12)45(35(7)15-2)56(11)50(63)43(33(3)4)54-49(62)44(34(5)6)55(9)10;1-13-32(6)44(54(10)49(64)42(30(2)3)52-48(63)43(31(4)5)53(8)9)37(65-11)29-40(59)55-27-19-22-36(55)45(66-12)33(7)46(61)51-35(28-34-20-15-14-16-21-34)47(62)50-26-18-17-23-41(60)67-56-38(57)24-25-39(56)58;1-2/h17-19,24-25,33-36,38-40,43-46H,14-16,20-23,26-32H2,1-13H3,(H,51,58)(H,52,61)(H,53,60)(H,54,62);14-16,20-21,30-33,35-37,42-45H,13,17-19,22-29H2,1-12H3,(H,50,62)(H,51,61)(H,52,63);2H2,1H3/t35-,36+,38-,39-,40+,43-,44-,45-,46+;32-,33+,35-,36-,37+,42-,43-,44-,45+;/m00./s1
• InChIKey: UGIDZCQVCAGGBA-KLXRCBFWSA-N
• XLogP: 7.78
• TPSA: 418.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 57
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1887.55
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine?

The IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine (CID 167672034) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine.

What is the SMILES notation for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine?

The canonical SMILES for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine is CCCCCNC(=O)CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCC(=O)ON1C(=O)CCC1=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CN.

What is the InChIKey of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine?

The InChIKey is UGIDZCQVCAGGBA-KLXRCBFWSA-N. The full InChI is InChI=1S/C50H87N7O8.C49H79N7O11.CH5N/c1-14-16-21-28-51-41(58)27-20-22-29-52-48(61)38(31-37-24-18-17-19-25-37)53-47(60)36(8)46(65-13)39-26-23-30-57(39)42(59)32-40(64-12)45(35(7)15-2)56(11)50(63)43(33(3)4)54-49(62)44(34(5)6)55(9)10;1-13-32(6)44(54(10)49(64)42(30(2)3)52-48(63)43(31(4)5)53(8)9)37(65-11)29-40(59)55-27-19-22-36(55)45(66-12)33(7)46(61)51-35(28-34-20-15-14-16-21-34)47(62)50-26-18-17-23-41(60)67-56-38(57)24-25-39(56)58;1-2/h17-19,24-25,33-36,38-40,43-46H,14-16,20-23,26-32H2,1-13H3,(H,51,58)(H,52,61)(H,53,60)(H,54,62);14-16,20-21,30-33,35-37,42-45H,13,17-19,22-29H2,1-12H3,(H,50,62)(H,51,61)(H,52,63);2H2,1H3/t35-,36+,38-,39-,40+,43-,44-,45-,46+;32-,33+,35-,36-,37+,42-,43-,44-,45+;/m00./s1.

What are the key properties of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine?

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine has a molecular weight of 1887.55 g/mol, XLogP of 7.78, 57 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine is sourced from PubChem (CID 167672034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).