[(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate

C63H89N11O15S2 — CID 129195287

About [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate

[(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate (PubChem CID 129195287) has the molecular formula C63H89N11O15S2 and a molecular weight of 1304.60 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
• PubChem CID: 129195287
• Molecular Formula: C63H89N11O15S2
• Molecular Weight: 1304.60 g/mol
• Exact Mass: 1303.60
• IUPAC Name: [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N(C)[C@@H](Cc2ccc(OS(=O)(=O)O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C(=O)CCCN3C(=O)C=CC3=O)CC2)cs1)C(C)C
• InChI: InChI=1S/C63H89N11O15S2/c1-9-41(4)56(68-58(80)49-21-14-16-30-69(49)6)63(84)70(7)50(40(2)3)38-52(88-42(5)75)60-67-48(39-90-60)61(82)71(8)51(37-44-23-25-45(26-24-44)89-91(85,86)87)59(81)65-46(20-13-15-29-64)57(79)66-47(36-43-18-11-10-12-19-43)62(83)73-34-32-72(33-35-73)53(76)22-17-31-74-54(77)27-28-55(74)78/h10-12,18-19,23-28,39-41,46-47,49-52,56H,9,13-17,20-22,29-38,64H2,1-8H3,(H,65,81)(H,66,79)(H,68,80)(H,85,86,87)/t41-,46+,47-,49+,50+,51-,52+,56-/m0/s1
• InChIKey: LBBVISMDHPWDPN-JLJSLNTQSA-N
• XLogP: 3.22
• TPSA: 337.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1304.60
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?

The IUPAC name of [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate (CID 129195287) is [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate.

What is the SMILES notation for [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?

The canonical SMILES for [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N(C)[C@@H](Cc2ccc(OS(=O)(=O)O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C(=O)CCCN3C(=O)C=CC3=O)CC2)cs1)C(C)C.

What is the InChIKey of [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?

The InChIKey is LBBVISMDHPWDPN-JLJSLNTQSA-N. The full InChI is InChI=1S/C63H89N11O15S2/c1-9-41(4)56(68-58(80)49-21-14-16-30-69(49)6)63(84)70(7)50(40(2)3)38-52(88-42(5)75)60-67-48(39-90-60)61(82)71(8)51(37-44-23-25-45(26-24-44)89-91(85,86)87)59(81)65-46(20-13-15-29-64)57(79)66-47(36-43-18-11-10-12-19-43)62(83)73-34-32-72(33-35-73)53(76)22-17-31-74-54(77)27-28-55(74)78/h10-12,18-19,23-28,39-41,46-47,49-52,56H,9,13-17,20-22,29-38,64H2,1-8H3,(H,65,81)(H,66,79)(H,68,80)(H,85,86,87)/t41-,46+,47-,49+,50+,51-,52+,56-/m0/s1.

What are the key properties of [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?

[(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate has a molecular weight of 1304.60 g/mol, XLogP of 3.22, 32 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-[4-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate is sourced from PubChem (CID 129195287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).