(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-3-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid

C118H190N10O28S2 — CID 167636956

About (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-3-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid

(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-3-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid (PubChem CID 167636956) has the molecular formula C118H190N10O28S2 and a molecular weight of 2265.01 g/mol. Its IUPAC name is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-3-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-3-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
• PubChem CID: 167636956
• Molecular Formula: C118H190N10O28S2
• Molecular Weight: 2265.01 g/mol
• Exact Mass: 2263.34
• IUPAC Name: (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-3-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
• SMILES: [3H]CCC(=O)CNC(CSC(CC(=O)NCCCCCC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)C(C)C)C(C)C)C(=O)O)C(C)=O.[3H]CCC(=O)CNC(CSC(CC(=O)O)C(=O)NCCCCCC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)C(C)C)C(C)C)C(C)=O
• InChI: InChI=1S/2C59H95N5O14S/c1-14-38(7)55(49(77-12)32-53(71)64-28-22-25-46(64)56(78-13)39(8)47(67)30-42(58(73)74)29-41-23-18-16-19-24-41)63(11)57(72)44(36(3)4)31-48(68)54(37(5)6)62(10)52(70)26-20-17-21-27-60-51(69)33-50(59(75)76)79-35-45(40(9)65)61-34-43(66)15-2;1-14-38(7)55(49(77-12)32-52(70)64-28-22-25-46(64)56(78-13)39(8)47(67)30-42(59(75)76)29-41-23-18-16-19-24-41)63(11)58(74)44(36(3)4)31-48(68)54(37(5)6)62(10)51(69)26-20-17-21-27-60-57(73)50(33-53(71)72)79-35-45(40(9)65)61-34-43(66)15-2/h16,18-19,23-24,36-39,42,44-46,49-50,54-56,61H,14-15,17,20-22,25-35H2,1-13H3,(H,60,69)(H,73,74)(H,75,76);16,18-19,23-24,36-39,42,44-46,49-50,54-56,61H,14-15,17,20-22,25-35H2,1-13H3,(H,60,73)(H,71,72)(H,75,76)/t2*38-,39-,42+,44-,45?,46-,49+,50?,54-,55-,56+/m00/s1/i2*2T
• InChIKey: OPORQKSQVKKMLL-GSSGWYJXSA-N
• XLogP: 12.61
• TPSA: 526.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 82
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2265.01
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-3-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

The IUPAC name of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-3-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid (CID 167636956) is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-3-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid.

What is the SMILES notation for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-3-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

The canonical SMILES for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-3-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid is [3H]CCC(=O)CNC(CSC(CC(=O)NCCCCCC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)C(C)C)C(C)C)C(=O)O)C(C)=O.[3H]CCC(=O)CNC(CSC(CC(=O)O)C(=O)NCCCCCC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)C(C)C)C(C)C)C(C)=O.

What is the InChIKey of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-3-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

The InChIKey is OPORQKSQVKKMLL-GSSGWYJXSA-N. The full InChI is InChI=1S/2C59H95N5O14S/c1-14-38(7)55(49(77-12)32-53(71)64-28-22-25-46(64)56(78-13)39(8)47(67)30-42(58(73)74)29-41-23-18-16-19-24-41)63(11)57(72)44(36(3)4)31-48(68)54(37(5)6)62(10)52(70)26-20-17-21-27-60-51(69)33-50(59(75)76)79-35-45(40(9)65)61-34-43(66)15-2;1-14-38(7)55(49(77-12)32-52(70)64-28-22-25-46(64)56(78-13)39(8)47(67)30-42(59(75)76)29-41-23-18-16-19-24-41)63(11)58(74)44(36(3)4)31-48(68)54(37(5)6)62(10)51(69)26-20-17-21-27-60-57(73)50(33-53(71)72)79-35-45(40(9)65)61-34-43(66)15-2/h16,18-19,23-24,36-39,42,44-46,49-50,54-56,61H,14-15,17,20-22,25-35H2,1-13H3,(H,60,69)(H,73,74)(H,75,76);16,18-19,23-24,36-39,42,44-46,49-50,54-56,61H,14-15,17,20-22,25-35H2,1-13H3,(H,60,73)(H,71,72)(H,75,76)/t2*38-,39-,42+,44-,45?,46-,49+,50?,54-,55-,56+/m00/s1/i2*2T.

What are the key properties of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-3-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-3-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid has a molecular weight of 2265.01 g/mol, XLogP of 12.61, 82 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-3-[3-oxo-2-[(2-oxo-4-tritiobutyl)amino]butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 167636956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).