tert-butyl N-[(4S)-4-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-[[2-[[(5S)-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]-2-oxoethyl]amino]-5-oxopentyl]carbamate

C56H82N8O20 — CID 139571885

About tert-butyl N-[(4S)-4-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-[[2-[[(5S)-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]-2-oxoethyl]amino]-5-oxopentyl]carbamate

tert-butyl N-[(4S)-4-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-[[2-[[(5S)-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]-2-oxoethyl]amino]-5-oxopentyl]carbamate (PubChem CID 139571885) has the molecular formula C56H82N8O20 and a molecular weight of 1187.31 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-[[2-[[(5S)-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]-2-oxoethyl]amino]-5-oxopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4S)-4-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-[[2-[[(5S)-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]-2-oxoethyl]amino]-5-oxopentyl]carbamate
• PubChem CID: 139571885
• Molecular Formula: C56H82N8O20
• Molecular Weight: 1187.31 g/mol
• Exact Mass: 1186.56
• IUPAC Name: tert-butyl N-[(4S)-4-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-[[2-[[(5S)-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]-2-oxoethyl]amino]-5-oxopentyl]carbamate
• SMILES: CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)NCC(=O)NCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3O
• InChI: InChI=1S/C56H82N8O20/c1-35(2)48(63-46(65)8-11-73-13-15-75-17-19-77-21-23-79-25-26-80-24-22-78-20-18-76-16-14-74-12-9-57)52(69)62-41(7-6-10-58-55(72)84-56(3,4)5)51(68)60-31-47(66)59-30-38-36-28-44-45(83-34-82-44)29-42(36)61-49-39(38)32-64-43(49)27-37-40(53(64)70)33-81-54(71)50(37)67/h27-29,35,41,48,50,67H,6-26,30-34,57H2,1-5H3,(H,58,72)(H,59,66)(H,60,68)(H,62,69)(H,63,65)/t41-,48-,50-/m0/s1
• InChIKey: OLRFIVSBNCQAPQ-WQBAOGIQSA-N
• XLogP: 0.39
• TPSA: 354.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 39
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.31
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-[[2-[[(5S)-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]-2-oxoethyl]amino]-5-oxopentyl]carbamate?

The IUPAC name of tert-butyl N-[(4S)-4-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-[[2-[[(5S)-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]-2-oxoethyl]amino]-5-oxopentyl]carbamate (CID 139571885) is tert-butyl N-[(4S)-4-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-[[2-[[(5S)-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]-2-oxoethyl]amino]-5-oxopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(4S)-4-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-[[2-[[(5S)-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]-2-oxoethyl]amino]-5-oxopentyl]carbamate?

The canonical SMILES for tert-butyl N-[(4S)-4-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-[[2-[[(5S)-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]-2-oxoethyl]amino]-5-oxopentyl]carbamate is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)NCC(=O)NCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3O.

What is the InChIKey of tert-butyl N-[(4S)-4-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-[[2-[[(5S)-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]-2-oxoethyl]amino]-5-oxopentyl]carbamate?

The InChIKey is OLRFIVSBNCQAPQ-WQBAOGIQSA-N. The full InChI is InChI=1S/C56H82N8O20/c1-35(2)48(63-46(65)8-11-73-13-15-75-17-19-77-21-23-79-25-26-80-24-22-78-20-18-76-16-14-74-12-9-57)52(69)62-41(7-6-10-58-55(72)84-56(3,4)5)51(68)60-31-47(66)59-30-38-36-28-44-45(83-34-82-44)29-42(36)61-49-39(38)32-64-43(49)27-37-40(53(64)70)33-81-54(71)50(37)67/h27-29,35,41,48,50,67H,6-26,30-34,57H2,1-5H3,(H,58,72)(H,59,66)(H,60,68)(H,62,69)(H,63,65)/t41-,48-,50-/m0/s1.

What are the key properties of tert-butyl N-[(4S)-4-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-[[2-[[(5S)-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]-2-oxoethyl]amino]-5-oxopentyl]carbamate?

tert-butyl N-[(4S)-4-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-[[2-[[(5S)-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]-2-oxoethyl]amino]-5-oxopentyl]carbamate has a molecular weight of 1187.31 g/mol, XLogP of 0.39, 39 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4S)-4-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-[[2-[[(5S)-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]-2-oxoethyl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 139571885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).