butane-1-thiol;bis((2S)-2-[[(2R,3R)-3-[(2S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-methylpyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid)

C114H188N10O22S3 — CID 161159368

About butane-1-thiol;bis((2S)-2-[[(2R,3R)-3-[(2S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-methylpyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid)

butane-1-thiol;bis((2S)-2-[[(2R,3R)-3-[(2S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-methylpyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid) (PubChem CID 161159368) has the molecular formula C114H188N10O22S3 and a molecular weight of 2147.01 g/mol. Its IUPAC name is butane-1-thiol;bis((2S)-2-[[(2R,3R)-3-[(2S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-methylpyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid).

Molecular Properties

• Compound Name: butane-1-thiol;bis((2S)-2-[[(2R,3R)-3-[(2S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-methylpyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid)
• PubChem CID: 161159368
• Molecular Formula: C114H188N10O22S3
• Molecular Weight: 2147.01 g/mol
• Exact Mass: 2145.31
• IUPAC Name: butane-1-thiol;bis((2S)-2-[[(2R,3R)-3-[(2S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-methylpyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid)
• SMILES: CCCCS.CCCCSC1CC(=O)N(CCCCCC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2[C@@H](C)CC[C@H]2[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)OC)C(C)C)C(C)C)C1=O.CCCCSC1CC(=O)N(CCCCCC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2[C@@H](C)CC[C@H]2[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)OC)C(C)C)C(C)C)C1=O
• InChI: InChI=1S/2C55H89N5O11S.C4H10S/c2*1-14-16-29-72-45-33-47(63)59(54(45)67)28-22-18-21-25-46(62)57(10)49(35(5)6)43(61)31-40(34(3)4)53(66)58(11)50(36(7)15-2)44(70-12)32-48(64)60-37(8)26-27-42(60)51(71-13)38(9)52(65)56-41(55(68)69)30-39-23-19-17-20-24-39;1-2-3-4-5/h2*17,19-20,23-24,34-38,40-42,44-45,49-51H,14-16,18,21-22,25-33H2,1-13H3,(H,56,65)(H,68,69);5H,2-4H2,1H3/t2*36-,37-,38+,40-,41-,42-,44+,45?,49-,50-,51+;/m00./s1
• InChIKey: UPSMLAHAGMQYLA-XVURHQGWSA-N
• XLogP: 15.80
• TPSA: 400.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 66
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2147.01
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 butane-1-thiol;bis((2S)-2-[[(2R,3R)-3-[(2S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-methylpyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid)?

The IUPAC name of butane-1-thiol;bis((2S)-2-[[(2R,3R)-3-[(2S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-methylpyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid) (CID 161159368) is butane-1-thiol;bis((2S)-2-[[(2R,3R)-3-[(2S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-methylpyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid).

What is the SMILES notation for butane-1-thiol;bis((2S)-2-[[(2R,3R)-3-[(2S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-methylpyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid)?

The canonical SMILES for butane-1-thiol;bis((2S)-2-[[(2R,3R)-3-[(2S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-methylpyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid) is CCCCS.CCCCSC1CC(=O)N(CCCCCC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2[C@@H](C)CC[C@H]2[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)OC)C(C)C)C(C)C)C1=O.CCCCSC1CC(=O)N(CCCCCC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2[C@@H](C)CC[C@H]2[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)OC)C(C)C)C(C)C)C1=O.

What is the InChIKey of butane-1-thiol;bis((2S)-2-[[(2R,3R)-3-[(2S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-methylpyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid)?

The InChIKey is UPSMLAHAGMQYLA-XVURHQGWSA-N. The full InChI is InChI=1S/2C55H89N5O11S.C4H10S/c2*1-14-16-29-72-45-33-47(63)59(54(45)67)28-22-18-21-25-46(62)57(10)49(35(5)6)43(61)31-40(34(3)4)53(66)58(11)50(36(7)15-2)44(70-12)32-48(64)60-37(8)26-27-42(60)51(71-13)38(9)52(65)56-41(55(68)69)30-39-23-19-17-20-24-39;1-2-3-4-5/h2*17,19-20,23-24,34-38,40-42,44-45,49-51H,14-16,18,21-22,25-33H2,1-13H3,(H,56,65)(H,68,69);5H,2-4H2,1H3/t2*36-,37-,38+,40-,41-,42-,44+,45?,49-,50-,51+;/m00./s1.

What are the key properties of butane-1-thiol;bis((2S)-2-[[(2R,3R)-3-[(2S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-methylpyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid)?

butane-1-thiol;bis((2S)-2-[[(2R,3R)-3-[(2S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-methylpyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid) has a molecular weight of 2147.01 g/mol, XLogP of 15.80, 66 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for butane-1-thiol;bis((2S)-2-[[(2R,3R)-3-[(2S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-methylpyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid) is sourced from PubChem (CID 161159368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).