(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-methylidene-10-oxo-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]methylcarbamoyloxymethyl]anilino]-5-oxopentanoic acid

C52H56N8O15 — CID 175618058

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-methylidene-10-oxo-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]methylcarbamoyloxymethyl]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-methylidene-10-oxo-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]methylcarbamoyloxymethyl]anilino]-5-oxopentanoic acid (PubChem CID 175618058) has the molecular formula C52H56N8O15 and a molecular weight of 1033.06 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-methylidene-10-oxo-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]methylcarbamoyloxymethyl]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-methylidene-10-oxo-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]methylcarbamoyloxymethyl]anilino]-5-oxopentanoic acid
• PubChem CID: 175618058
• Molecular Formula: C52H56N8O15
• Molecular Weight: 1033.06 g/mol
• Exact Mass: 1032.39
• 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-methylidene-10-oxo-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]methylcarbamoyloxymethyl]anilino]-5-oxopentanoic acid
• SMILES: C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc4c(cc3c2CNC(=O)OCc2ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)CCN3C(=O)C=CC3=O)cc2)OCO4)[C@@]1(O)CC
• InChI: InChI=1S/C52H56N8O15/c1-6-52(71)28(5)72-24-34-35(52)19-39-46-33(22-60(39)50(34)69)32(31-18-40-41(75-25-74-40)20-37(31)57-46)21-53-51(70)73-23-29-7-9-30(10-8-29)55-48(67)36(11-14-45(64)65)58-47(66)27(4)54-49(68)38(17-26(2)3)56-42(61)15-16-59-43(62)12-13-44(59)63/h7-10,12-13,18-20,26-27,36,38,71H,5-6,11,14-17,21-25H2,1-4H3,(H,53,70)(H,54,68)(H,55,67)(H,56,61)(H,58,66)(H,64,65)/t27-,36-,38+,52+/m0/s1
• InChIKey: SBPPLBZXMBFWEJ-PKYCLCMESA-N
• XLogP: 2.86
• TPSA: 312.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.06
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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-methylidene-10-oxo-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]methylcarbamoyloxymethyl]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-methylidene-10-oxo-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]methylcarbamoyloxymethyl]anilino]-5-oxopentanoic acid (CID 175618058) 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-methylidene-10-oxo-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]methylcarbamoyloxymethyl]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-methylidene-10-oxo-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]methylcarbamoyloxymethyl]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-methylidene-10-oxo-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]methylcarbamoyloxymethyl]anilino]-5-oxopentanoic acid is C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc4c(cc3c2CNC(=O)OCc2ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)CCN3C(=O)C=CC3=O)cc2)OCO4)[C@@]1(O)CC.

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-methylidene-10-oxo-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]methylcarbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The InChIKey is SBPPLBZXMBFWEJ-PKYCLCMESA-N. The full InChI is InChI=1S/C52H56N8O15/c1-6-52(71)28(5)72-24-34-35(52)19-39-46-33(22-60(39)50(34)69)32(31-18-40-41(75-25-74-40)20-37(31)57-46)21-53-51(70)73-23-29-7-9-30(10-8-29)55-48(67)36(11-14-45(64)65)58-47(66)27(4)54-49(68)38(17-26(2)3)56-42(61)15-16-59-43(62)12-13-44(59)63/h7-10,12-13,18-20,26-27,36,38,71H,5-6,11,14-17,21-25H2,1-4H3,(H,53,70)(H,54,68)(H,55,67)(H,56,61)(H,58,66)(H,64,65)/t27-,36-,38+,52+/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-methylidene-10-oxo-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]methylcarbamoyloxymethyl]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-methylidene-10-oxo-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]methylcarbamoyloxymethyl]anilino]-5-oxopentanoic acid has a molecular weight of 1033.06 g/mol, XLogP of 2.86, 20 rotatable bonds, 7 hydrogen bond donors, and 16 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-methylidene-10-oxo-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]methylcarbamoyloxymethyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 175618058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).