(2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide

C102H162N16O17 — CID 163478843

About (2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide

(2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide (PubChem CID 163478843) has the molecular formula C102H162N16O17 and a molecular weight of 1884.51 g/mol. Its IUPAC name is (2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide
• PubChem CID: 163478843
• Molecular Formula: C102H162N16O17
• Molecular Weight: 1884.51 g/mol
• Exact Mass: 1883.23
• IUPAC Name: (2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide
• SMILES: CC[C@H](CC(=O)[C@@H](NC(=O)CCCN1CC[C@@H](C(=O)NCNC(=O)[C@@H]2CCN(CCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc3ccc(CNC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]4CCCN4C(=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)Cc4ccccc4)cc3)C(C)C)[C@H](C)C2)C[C@H]1C)C(C)C)C(=O)Nc1ccc(CNC(C)=O)cc1
• InChI: InChI=1S/C102H162N16O17/c1-21-66(11)93(115(18)101(132)91(64(7)8)113-100(131)92(65(9)10)114(16)17)85(134-19)58-88(125)118-49-27-33-81(118)94(135-20)69(14)82(120)57-78(54-71-30-24-23-25-31-71)97(128)106-60-73-38-42-80(43-39-73)110-99(130)75(32-26-46-104-102(103)133)56-84(122)90(63(5)6)112-87(124)35-29-48-117-51-45-77(53-68(117)13)96(127)108-61-107-95(126)76-44-50-116(67(12)52-76)47-28-34-86(123)111-89(62(3)4)83(121)55-74(22-2)98(129)109-79-40-36-72(37-41-79)59-105-70(15)119/h23-25,30-31,36-43,62-69,74-78,81,85,89-94H,21-22,26-29,32-35,44-61H2,1-20H3,(H,105,119)(H,106,128)(H,107,126)(H,108,127)(H,109,129)(H,110,130)(H,111,123)(H,112,124)(H,113,131)(H3,103,104,133)/t66-,67+,68+,69-,74+,75+,76+,77+,78+,81-,85+,89-,90-,91-,92-,93-,94+/m0/s1
• InChIKey: IKQOGMGFDZTWOG-MKRQYQBXSA-N
• XLogP: 9.22
• TPSA: 437.03 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 57
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1884.51
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide?

The IUPAC name of (2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide (CID 163478843) is (2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide.

What is the SMILES notation for (2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide?

The canonical SMILES for (2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide is CC[C@H](CC(=O)[C@@H](NC(=O)CCCN1CC[C@@H](C(=O)NCNC(=O)[C@@H]2CCN(CCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc3ccc(CNC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]4CCCN4C(=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)Cc4ccccc4)cc3)C(C)C)[C@H](C)C2)C[C@H]1C)C(C)C)C(=O)Nc1ccc(CNC(C)=O)cc1.

What is the InChIKey of (2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide?

The InChIKey is IKQOGMGFDZTWOG-MKRQYQBXSA-N. The full InChI is InChI=1S/C102H162N16O17/c1-21-66(11)93(115(18)101(132)91(64(7)8)113-100(131)92(65(9)10)114(16)17)85(134-19)58-88(125)118-49-27-33-81(118)94(135-20)69(14)82(120)57-78(54-71-30-24-23-25-31-71)97(128)106-60-73-38-42-80(43-39-73)110-99(130)75(32-26-46-104-102(103)133)56-84(122)90(63(5)6)112-87(124)35-29-48-117-51-45-77(53-68(117)13)96(127)108-61-107-95(126)76-44-50-116(67(12)52-76)47-28-34-86(123)111-89(62(3)4)83(121)55-74(22-2)98(129)109-79-40-36-72(37-41-79)59-105-70(15)119/h23-25,30-31,36-43,62-69,74-78,81,85,89-94H,21-22,26-29,32-35,44-61H2,1-20H3,(H,105,119)(H,106,128)(H,107,126)(H,108,127)(H,109,129)(H,110,130)(H,111,123)(H,112,124)(H,113,131)(H3,103,104,133)/t66-,67+,68+,69-,74+,75+,76+,77+,78+,81-,85+,89-,90-,91-,92-,93-,94+/m0/s1.

What are the key properties of (2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide?

(2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide has a molecular weight of 1884.51 g/mol, XLogP of 9.22, 57 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 163478843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).