tert-butyl N-[(5S)-5-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-[2-[2-[2-[[(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]methylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate

C62H87N9O20 — CID 146251561

About tert-butyl N-[(5S)-5-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-[2-[2-[2-[[(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]methylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-[2-[2-[2-[[(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]methylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate (PubChem CID 146251561) has the molecular formula C62H87N9O20 and a molecular weight of 1278.42 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-[2-[2-[2-[[(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]methylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-5-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-[2-[2-[2-[[(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]methylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate
• PubChem CID: 146251561
• Molecular Formula: C62H87N9O20
• Molecular Weight: 1278.42 g/mol
• Exact Mass: 1277.61
• IUPAC Name: tert-butyl N-[(5S)-5-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-[2-[2-[2-[[(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]methylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNCCOCCOCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(C)C)OCO3
• InChI: InChI=1S/C62H87N9O20/c1-7-62(81)44-33-47-55-42(36-71(47)58(78)43(44)37-88-59(62)79)41(40-32-48-49(90-38-89-48)34-46(40)67-55)35-63-16-21-83-25-26-85-23-18-65-56(76)45(10-8-9-15-66-60(80)91-61(4,5)6)68-57(77)54(39(2)3)69-51(73)14-20-82-24-28-86-30-31-87-29-27-84-22-17-64-50(72)13-19-70-52(74)11-12-53(70)75/h11-12,32-34,39,45,54,63,81H,7-10,13-31,35-38H2,1-6H3,(H,64,72)(H,65,76)(H,66,80)(H,68,77)(H,69,73)/t45-,54-,62-/m0/s1
• InChIKey: OCYGATKPVZOGTJ-KGNSRRHMSA-N
• XLogP: 1.26
• TPSA: 359.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 40
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.42
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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 N-[(5S)-5-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-[2-[2-[2-[[(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]methylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-5-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-[2-[2-[2-[[(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]methylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate (CID 146251561) is tert-butyl N-[(5S)-5-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-[2-[2-[2-[[(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]methylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-5-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-[2-[2-[2-[[(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]methylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-5-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-[2-[2-[2-[[(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]methylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNCCOCCOCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(C)C)OCO3.

What is the InChIKey of tert-butyl N-[(5S)-5-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-[2-[2-[2-[[(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]methylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate?

The InChIKey is OCYGATKPVZOGTJ-KGNSRRHMSA-N. The full InChI is InChI=1S/C62H87N9O20/c1-7-62(81)44-33-47-55-42(36-71(47)58(78)43(44)37-88-59(62)79)41(40-32-48-49(90-38-89-48)34-46(40)67-55)35-63-16-21-83-25-26-85-23-18-65-56(76)45(10-8-9-15-66-60(80)91-61(4,5)6)68-57(77)54(39(2)3)69-51(73)14-20-82-24-28-86-30-31-87-29-27-84-22-17-64-50(72)13-19-70-52(74)11-12-53(70)75/h11-12,32-34,39,45,54,63,81H,7-10,13-31,35-38H2,1-6H3,(H,64,72)(H,65,76)(H,66,80)(H,68,77)(H,69,73)/t45-,54-,62-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-5-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-[2-[2-[2-[[(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]methylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate?

tert-butyl N-[(5S)-5-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-[2-[2-[2-[[(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]methylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate has a molecular weight of 1278.42 g/mol, XLogP of 1.26, 40 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-5-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-[2-[2-[2-[[(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]methylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 146251561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).