tert-butyl (3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoate;deuterium monohydride;(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;methane

C69H120N6O16 — CID 165073001

About tert-butyl (3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoate;deuterium monohydride;(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;methane

tert-butyl (3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoate;deuterium monohydride;(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;methane (PubChem CID 165073001) has the molecular formula C69H120N6O16 and a molecular weight of 1290.75 g/mol. Its IUPAC name is tert-butyl (3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoate;deuterium monohydride;(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;methane.

Molecular Properties

• Compound Name: tert-butyl (3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoate;deuterium monohydride;(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;methane
• PubChem CID: 165073001
• Molecular Formula: C69H120N6O16
• Molecular Weight: 1290.75 g/mol
• Exact Mass: 1289.88
• IUPAC Name: tert-butyl (3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoate;deuterium monohydride;(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;methane
• SMILES: C.CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.[H][2H]
• InChI: InChI=1S/C36H61N3O8.C32H53N3O8.CH4.H2/c1-13-25(6)34(28(46-12)22-32(44)47-36(7,8)9)38(11)35(45)26(23(2)3)21-27(40)33(24(4)5)37(10)29(41)17-15-14-16-20-39-30(42)18-19-31(39)43;1-10-22(6)31(25(43-9)19-29(40)41)34(8)32(42)23(20(2)3)18-24(36)30(21(4)5)33(7)26(37)14-12-11-13-17-35-27(38)15-16-28(35)39;;/h18-19,23-26,28,33-34H,13-17,20-22H2,1-12H3;15-16,20-23,25,30-31H,10-14,17-19H2,1-9H3,(H,40,41);1H4;1H/t25-,26-,28+,33-,34-;22-,23-,25+,30-,31-;;/m00../s1/i;;;1+1
• InChIKey: TVNLHLQDFSGCPC-OFTPFOOASA-N
• XLogP: 9.24
• TPSA: 272.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 40
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.75
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoate;deuterium monohydride;(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;methane?

The IUPAC name of tert-butyl (3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoate;deuterium monohydride;(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;methane (CID 165073001) is tert-butyl (3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoate;deuterium monohydride;(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;methane.

What is the SMILES notation for tert-butyl (3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoate;deuterium monohydride;(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;methane?

The canonical SMILES for tert-butyl (3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoate;deuterium monohydride;(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;methane is C.CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.[H][2H].

What is the InChIKey of tert-butyl (3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoate;deuterium monohydride;(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;methane?

The InChIKey is TVNLHLQDFSGCPC-OFTPFOOASA-N. The full InChI is InChI=1S/C36H61N3O8.C32H53N3O8.CH4.H2/c1-13-25(6)34(28(46-12)22-32(44)47-36(7,8)9)38(11)35(45)26(23(2)3)21-27(40)33(24(4)5)37(10)29(41)17-15-14-16-20-39-30(42)18-19-31(39)43;1-10-22(6)31(25(43-9)19-29(40)41)34(8)32(42)23(20(2)3)18-24(36)30(21(4)5)33(7)26(37)14-12-11-13-17-35-27(38)15-16-28(35)39;;/h18-19,23-26,28,33-34H,13-17,20-22H2,1-12H3;15-16,20-23,25,30-31H,10-14,17-19H2,1-9H3,(H,40,41);1H4;1H/t25-,26-,28+,33-,34-;22-,23-,25+,30-,31-;;/m00../s1/i;;;1+1.

What are the key properties of tert-butyl (3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoate;deuterium monohydride;(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;methane?

tert-butyl (3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoate;deuterium monohydride;(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;methane has a molecular weight of 1290.75 g/mol, XLogP of 9.24, 40 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoate;deuterium monohydride;(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;methane is sourced from PubChem (CID 165073001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).