tert-butyl N-[6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methylanilino]propylamino]-6-oxohexyl]carbamate

C50H73N11O8 — CID 176814509

About tert-butyl N-[6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methylanilino]propylamino]-6-oxohexyl]carbamate

tert-butyl N-[6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methylanilino]propylamino]-6-oxohexyl]carbamate (PubChem CID 176814509) has the molecular formula C50H73N11O8 and a molecular weight of 956.20 g/mol. Its IUPAC name is tert-butyl N-[6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methylanilino]propylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methylanilino]propylamino]-6-oxohexyl]carbamate
• PubChem CID: 176814509
• Molecular Formula: C50H73N11O8
• Molecular Weight: 956.20 g/mol
• Exact Mass: 955.56
• IUPAC Name: tert-butyl N-[6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methylanilino]propylamino]-6-oxohexyl]carbamate
• SMILES: CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1cccc(N(C)CCCNC(=O)CCCCCNC(=O)OC(C)(C)C)c1)N1Cc2ccccc2C1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C50H73N11O8/c1-6-42(63)53-28-29-55-48(67)59-47(51)54-26-13-19-41(45(65)57-32-35-21-23-40(62)24-22-35)58-46(66)44(61-33-37-15-9-10-16-38(37)34-61)36-17-12-18-39(31-36)60(5)30-14-27-52-43(64)20-8-7-11-25-56-49(68)69-50(2,3)4/h9-10,12,15-18,21-24,31,41,44,62H,6-8,11,13-14,19-20,25-30,32-34H2,1-5H3,(H,52,64)(H,53,63)(H,56,68)(H,57,65)(H,58,66)(H4,51,54,55,59,67)/t41-,44+/m1/s1
• InChIKey: IWGYDTUBLJHCEL-BUZXVGNNSA-N
• XLogP: 4.20
• TPSA: 260.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.20
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methylanilino]propylamino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methylanilino]propylamino]-6-oxohexyl]carbamate (CID 176814509) is tert-butyl N-[6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methylanilino]propylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methylanilino]propylamino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methylanilino]propylamino]-6-oxohexyl]carbamate is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1cccc(N(C)CCCNC(=O)CCCCCNC(=O)OC(C)(C)C)c1)N1Cc2ccccc2C1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of tert-butyl N-[6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methylanilino]propylamino]-6-oxohexyl]carbamate?

The InChIKey is IWGYDTUBLJHCEL-BUZXVGNNSA-N. The full InChI is InChI=1S/C50H73N11O8/c1-6-42(63)53-28-29-55-48(67)59-47(51)54-26-13-19-41(45(65)57-32-35-21-23-40(62)24-22-35)58-46(66)44(61-33-37-15-9-10-16-38(37)34-61)36-17-12-18-39(31-36)60(5)30-14-27-52-43(64)20-8-7-11-25-56-49(68)69-50(2,3)4/h9-10,12,15-18,21-24,31,41,44,62H,6-8,11,13-14,19-20,25-30,32-34H2,1-5H3,(H,52,64)(H,53,63)(H,56,68)(H,57,65)(H,58,66)(H4,51,54,55,59,67)/t41-,44+/m1/s1.

What are the key properties of tert-butyl N-[6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methylanilino]propylamino]-6-oxohexyl]carbamate?

tert-butyl N-[6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methylanilino]propylamino]-6-oxohexyl]carbamate has a molecular weight of 956.20 g/mol, XLogP of 4.20, 26 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methylanilino]propylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 176814509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).