(2S)-2-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide

C60H95N9O12 — CID 89157654

About (2S)-2-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide

(2S)-2-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide (PubChem CID 89157654) has the molecular formula C60H95N9O12 and a molecular weight of 1134.47 g/mol. Its IUPAC name is (2S)-2-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide
• PubChem CID: 89157654
• Molecular Formula: C60H95N9O12
• Molecular Weight: 1134.47 g/mol
• Exact Mass: 1133.71
• IUPAC Name: (2S)-2-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=O)N[C@@]1(C(=O)N2CCCCO2)C[C@@H]1c1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@H](C(C)C)N(C)CCCCCC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
• InChI: InChI=1S/C60H95N9O12/c1-12-41(6)54(46(79-10)37-51(74)67-34-24-27-45(67)55(80-11)42(7)56(75)62-60(59(78)69-35-22-23-36-81-69)38-44(60)43-25-16-13-17-26-43)66(9)53(40(4)5)58(77)61-57(76)52(39(2)3)65(8)32-20-14-18-28-47(70)63-64-48(71)29-19-15-21-33-68-49(72)30-31-50(68)73/h13,16-17,25-26,30-31,39-42,44-46,52-55H,12,14-15,18-24,27-29,32-38H2,1-11H3,(H,62,75)(H,63,70)(H,64,71)(H,61,76,77)/t41-,42+,44+,45-,46+,52-,53-,54-,55?,60-/m0/s1
• InChIKey: ATGQOWMTVGPEBN-PARIXPSKSA-N
• XLogP: 4.79
• TPSA: 245.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.47
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide (CID 89157654) is (2S)-2-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=O)N[C@@]1(C(=O)N2CCCCO2)C[C@@H]1c1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@H](C(C)C)N(C)CCCCCC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.

What is the InChIKey of (2S)-2-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide?

The InChIKey is ATGQOWMTVGPEBN-PARIXPSKSA-N. The full InChI is InChI=1S/C60H95N9O12/c1-12-41(6)54(46(79-10)37-51(74)67-34-24-27-45(67)55(80-11)42(7)56(75)62-60(59(78)69-35-22-23-36-81-69)38-44(60)43-25-16-13-17-26-43)66(9)53(40(4)5)58(77)61-57(76)52(39(2)3)65(8)32-20-14-18-28-47(70)63-64-48(71)29-19-15-21-33-68-49(72)30-31-50(68)73/h13,16-17,25-26,30-31,39-42,44-46,52-55H,12,14-15,18-24,27-29,32-38H2,1-11H3,(H,62,75)(H,63,70)(H,64,71)(H,61,76,77)/t41-,42+,44+,45-,46+,52-,53-,54-,55?,60-/m0/s1.

What are the key properties of (2S)-2-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide?

(2S)-2-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide has a molecular weight of 1134.47 g/mol, XLogP of 4.79, 32 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-6-oxohexyl]-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide is sourced from PubChem (CID 89157654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).