(4S)-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-[[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]oxymethyl]anilino]-5-oxopentanoic acid

C61H71N9O18 — CID 165141144

About (4S)-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-[[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]oxymethyl]anilino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-[[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]oxymethyl]anilino]-5-oxopentanoic acid (PubChem CID 165141144) has the molecular formula C61H71N9O18 and a molecular weight of 1218.28 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-[[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]oxymethyl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-[[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]oxymethyl]anilino]-5-oxopentanoic acid
• PubChem CID: 165141144
• Molecular Formula: C61H71N9O18
• Molecular Weight: 1218.28 g/mol
• Exact Mass: 1217.49
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-[[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]oxymethyl]anilino]-5-oxopentanoic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN(C(=O)OCc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)CCN2C(=O)C=CC2=O)cc1)C1CCN(C(=O)OC(C)(C)C)CC1)OCO3
• InChI: InChI=1S/C61H71N9O18/c1-8-61(83)41-25-45-52-39(28-70(45)56(79)40(41)30-84-57(61)80)38(37-24-46-47(87-31-86-46)26-43(37)65-52)27-69(36-17-20-67(21-18-36)58(81)88-60(5,6)7)59(82)85-29-34-9-11-35(12-10-34)63-54(77)42(13-16-51(74)75)66-53(76)33(4)62-55(78)44(23-32(2)3)64-48(71)19-22-68-49(72)14-15-50(68)73/h9-12,14-15,24-26,32-33,36,42,44,83H,8,13,16-23,27-31H2,1-7H3,(H,62,78)(H,63,77)(H,64,71)(H,66,76)(H,74,75)/t33-,42-,44+,61-/m0/s1
• InChIKey: DURZKVVAVHANAB-ZOLXZYGLSA-N
• XLogP: 3.99
• TPSA: 350.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.28
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-[[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]oxymethyl]anilino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-[[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]oxymethyl]anilino]-5-oxopentanoic acid (CID 165141144) is (4S)-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-[[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]oxymethyl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-[[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]oxymethyl]anilino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-[[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]oxymethyl]anilino]-5-oxopentanoic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN(C(=O)OCc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)CCN2C(=O)C=CC2=O)cc1)C1CCN(C(=O)OC(C)(C)C)CC1)OCO3.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-[[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]oxymethyl]anilino]-5-oxopentanoic acid?

The InChIKey is DURZKVVAVHANAB-ZOLXZYGLSA-N. The full InChI is InChI=1S/C61H71N9O18/c1-8-61(83)41-25-45-52-39(28-70(45)56(79)40(41)30-84-57(61)80)38(37-24-46-47(87-31-86-46)26-43(37)65-52)27-69(36-17-20-67(21-18-36)58(81)88-60(5,6)7)59(82)85-29-34-9-11-35(12-10-34)63-54(77)42(13-16-51(74)75)66-53(76)33(4)62-55(78)44(23-32(2)3)64-48(71)19-22-68-49(72)14-15-50(68)73/h9-12,14-15,24-26,32-33,36,42,44,83H,8,13,16-23,27-31H2,1-7H3,(H,62,78)(H,63,77)(H,64,71)(H,66,76)(H,74,75)/t33-,42-,44+,61-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-[[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]oxymethyl]anilino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-[[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]oxymethyl]anilino]-5-oxopentanoic acid has a molecular weight of 1218.28 g/mol, XLogP of 3.99, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-[[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]oxymethyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 165141144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).