(2S,3S)-2-[[2-[[(2R)-2-[[(2S,4R)-4,5-dihydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pentanoyl]amino]-3-(2-methylsulfanyl-1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[2-[[(2S)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methylpentanamide

C58H82N14O15S2 — CID 166787969

About (2S,3S)-2-[[2-[[(2R)-2-[[(2S,4R)-4,5-dihydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pentanoyl]amino]-3-(2-methylsulfanyl-1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[2-[[(2S)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methylpentanamide

(2S,3S)-2-[[2-[[(2R)-2-[[(2S,4R)-4,5-dihydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pentanoyl]amino]-3-(2-methylsulfanyl-1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[2-[[(2S)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methylpentanamide (PubChem CID 166787969) has the molecular formula C58H82N14O15S2 and a molecular weight of 1279.51 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[[(2R)-2-[[(2S,4R)-4,5-dihydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pentanoyl]amino]-3-(2-methylsulfanyl-1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[2-[[(2S)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[2-[[(2R)-2-[[(2S,4R)-4,5-dihydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pentanoyl]amino]-3-(2-methylsulfanyl-1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[2-[[(2S)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methylpentanamide
• PubChem CID: 166787969
• Molecular Formula: C58H82N14O15S2
• Molecular Weight: 1279.51 g/mol
• Exact Mass: 1278.55
• IUPAC Name: (2S,3S)-2-[[2-[[(2R)-2-[[(2S,4R)-4,5-dihydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pentanoyl]amino]-3-(2-methylsulfanyl-1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[2-[[(2S)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](Cc1c(SC)[nH]c2ccccc12)NC(=O)[C@H](C[C@@H](O)CO)NC[C@@H]1CCCN1C)C(=O)NCC(=O)NCC(=O)N[C@H](C=O)CC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CCN2C(=O)CC(S)C2=O)cc1
• InChI: InChI=1S/C58H82N14O15S2/c1-6-32(2)52(70-50(81)29-63-54(84)43(22-40-39-11-7-8-12-41(39)69-57(40)89-5)68-55(85)42(21-38(75)31-74)59-25-37-10-9-18-71(37)4)56(86)64-26-47(78)62-28-49(80)66-36(30-73)20-46(77)60-24-34-13-15-35(16-14-34)67-53(83)33(3)65-48(79)27-61-45(76)17-19-72-51(82)23-44(88)58(72)87/h7-8,11-16,30,32-33,36-38,42-44,52,59,69,74-75,88H,6,9-10,17-29,31H2,1-5H3,(H,60,77)(H,61,76)(H,62,78)(H,63,84)(H,64,86)(H,65,79)(H,66,80)(H,67,83)(H,68,85)(H,70,81)/t32-,33-,36-,37-,38+,42-,43+,44?,52-/m0/s1
• InChIKey: VUWMXDVSXPSDRW-QETRDDKESA-N
• XLogP: -3.01
• TPSA: 416.97 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.51
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[[(2R)-2-[[(2S,4R)-4,5-dihydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pentanoyl]amino]-3-(2-methylsulfanyl-1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[2-[[(2S)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[[2-[[(2R)-2-[[(2S,4R)-4,5-dihydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pentanoyl]amino]-3-(2-methylsulfanyl-1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[2-[[(2S)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methylpentanamide (CID 166787969) is (2S,3S)-2-[[2-[[(2R)-2-[[(2S,4R)-4,5-dihydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pentanoyl]amino]-3-(2-methylsulfanyl-1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[2-[[(2S)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[[2-[[(2R)-2-[[(2S,4R)-4,5-dihydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pentanoyl]amino]-3-(2-methylsulfanyl-1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[2-[[(2S)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[[2-[[(2R)-2-[[(2S,4R)-4,5-dihydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pentanoyl]amino]-3-(2-methylsulfanyl-1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[2-[[(2S)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](Cc1c(SC)[nH]c2ccccc12)NC(=O)[C@H](C[C@@H](O)CO)NC[C@@H]1CCCN1C)C(=O)NCC(=O)NCC(=O)N[C@H](C=O)CC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CCN2C(=O)CC(S)C2=O)cc1.

What is the InChIKey of (2S,3S)-2-[[2-[[(2R)-2-[[(2S,4R)-4,5-dihydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pentanoyl]amino]-3-(2-methylsulfanyl-1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[2-[[(2S)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methylpentanamide?

The InChIKey is VUWMXDVSXPSDRW-QETRDDKESA-N. The full InChI is InChI=1S/C58H82N14O15S2/c1-6-32(2)52(70-50(81)29-63-54(84)43(22-40-39-11-7-8-12-41(39)69-57(40)89-5)68-55(85)42(21-38(75)31-74)59-25-37-10-9-18-71(37)4)56(86)64-26-47(78)62-28-49(80)66-36(30-73)20-46(77)60-24-34-13-15-35(16-14-34)67-53(83)33(3)65-48(79)27-61-45(76)17-19-72-51(82)23-44(88)58(72)87/h7-8,11-16,30,32-33,36-38,42-44,52,59,69,74-75,88H,6,9-10,17-29,31H2,1-5H3,(H,60,77)(H,61,76)(H,62,78)(H,63,84)(H,64,86)(H,65,79)(H,66,80)(H,67,83)(H,68,85)(H,70,81)/t32-,33-,36-,37-,38+,42-,43+,44?,52-/m0/s1.

What are the key properties of (2S,3S)-2-[[2-[[(2R)-2-[[(2S,4R)-4,5-dihydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pentanoyl]amino]-3-(2-methylsulfanyl-1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[2-[[(2S)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methylpentanamide?

(2S,3S)-2-[[2-[[(2R)-2-[[(2S,4R)-4,5-dihydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pentanoyl]amino]-3-(2-methylsulfanyl-1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[2-[[(2S)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methylpentanamide has a molecular weight of 1279.51 g/mol, XLogP of -3.01, 36 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[2-[[(2R)-2-[[(2S,4R)-4,5-dihydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pentanoyl]amino]-3-(2-methylsulfanyl-1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[2-[[(2S)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methylpentanamide is sourced from PubChem (CID 166787969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).