(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[2-[[(E)-3-carboxy-2-methylsulfanylprop-2-enoyl]amino]ethyl-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoyl]-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid

C59H90N6O15S2 — CID 163729656

About (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[2-[[(E)-3-carboxy-2-methylsulfanylprop-2-enoyl]amino]ethyl-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoyl]-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-[[4-[2-[[(E)-3-carboxy-2-methylsulfanylprop-2-enoyl]amino]ethyl-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoyl]-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 163729656) has the molecular formula C59H90N6O15S2 and a molecular weight of 1187.53 g/mol. Its IUPAC name is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[2-[[(E)-3-carboxy-2-methylsulfanylprop-2-enoyl]amino]ethyl-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoyl]-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-[[4-[2-[[(E)-3-carboxy-2-methylsulfanylprop-2-enoyl]amino]ethyl-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoyl]-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: 163729656
• Molecular Formula: C59H90N6O15S2
• Molecular Weight: 1187.53 g/mol
• Exact Mass: 1186.59
• IUPAC Name: (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[2-[[(E)-3-carboxy-2-methylsulfanylprop-2-enoyl]amino]ethyl-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoyl]-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: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCC(=O)N(CCNC(=O)/C(=C\C(=O)O)SC)CCN1C(=O)CC(SC)C1=O)C(C)C
• InChI: InChI=1S/C59H90N6O15S2/c1-14-37(6)54(45(79-10)32-50(70)64-25-18-21-42(64)55(80-11)38(7)43(66)30-40(59(77)78)29-39-19-16-15-17-20-39)62(9)57(75)41(35(2)3)31-44(67)53(36(4)5)61(8)48(68)22-23-49(69)63(26-24-60-56(74)46(81-12)34-52(72)73)27-28-65-51(71)33-47(82-13)58(65)76/h15-17,19-20,34-38,40-42,45,47,53-55H,14,18,21-33H2,1-13H3,(H,60,74)(H,72,73)(H,77,78)/b46-34+/t37-,38-,40+,41-,42-,45+,47?,53-,54-,55+/m0/s1
• InChIKey: XERHHRNTPPHZPI-YOFLDQLKSA-N
• XLogP: 5.07
• TPSA: 274.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.53
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[[4-[2-[[(E)-3-carboxy-2-methylsulfanylprop-2-enoyl]amino]ethyl-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoyl]-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-[[4-[2-[[(E)-3-carboxy-2-methylsulfanylprop-2-enoyl]amino]ethyl-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoyl]-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 163729656) is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[2-[[(E)-3-carboxy-2-methylsulfanylprop-2-enoyl]amino]ethyl-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoyl]-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-[[4-[2-[[(E)-3-carboxy-2-methylsulfanylprop-2-enoyl]amino]ethyl-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoyl]-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-[[4-[2-[[(E)-3-carboxy-2-methylsulfanylprop-2-enoyl]amino]ethyl-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoyl]-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 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCC(=O)N(CCNC(=O)/C(=C\C(=O)O)SC)CCN1C(=O)CC(SC)C1=O)C(C)C.

What is the InChIKey of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[2-[[(E)-3-carboxy-2-methylsulfanylprop-2-enoyl]amino]ethyl-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoyl]-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 XERHHRNTPPHZPI-YOFLDQLKSA-N. The full InChI is InChI=1S/C59H90N6O15S2/c1-14-37(6)54(45(79-10)32-50(70)64-25-18-21-42(64)55(80-11)38(7)43(66)30-40(59(77)78)29-39-19-16-15-17-20-39)62(9)57(75)41(35(2)3)31-44(67)53(36(4)5)61(8)48(68)22-23-49(69)63(26-24-60-56(74)46(81-12)34-52(72)73)27-28-65-51(71)33-47(82-13)58(65)76/h15-17,19-20,34-38,40-42,45,47,53-55H,14,18,21-33H2,1-13H3,(H,60,74)(H,72,73)(H,77,78)/b46-34+/t37-,38-,40+,41-,42-,45+,47?,53-,54-,55+/m0/s1.

What are the key properties of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[2-[[(E)-3-carboxy-2-methylsulfanylprop-2-enoyl]amino]ethyl-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoyl]-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-[[4-[2-[[(E)-3-carboxy-2-methylsulfanylprop-2-enoyl]amino]ethyl-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoyl]-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 1187.53 g/mol, XLogP of 5.07, 36 rotatable bonds, 3 hydrogen bond donors, and 15 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-[[4-[2-[[(E)-3-carboxy-2-methylsulfanylprop-2-enoyl]amino]ethyl-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]-4-oxobutanoyl]-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 163729656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).