(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[(4R,6S)-4-[[5-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]oxy]-12-(2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-8-yl]-hydroxymethoxy]methyl]phenyl]pentanamide

C58H70N14O10 — CID 177324372

About (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[(4R,6S)-4-[[5-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]oxy]-12-(2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-8-yl]-hydroxymethoxy]methyl]phenyl]pentanamide

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[(4R,6S)-4-[[5-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]oxy]-12-(2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-8-yl]-hydroxymethoxy]methyl]phenyl]pentanamide (PubChem CID 177324372) has the molecular formula C58H70N14O10 and a molecular weight of 1123.29 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[(4R,6S)-4-[[5-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]oxy]-12-(2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-8-yl]-hydroxymethoxy]methyl]phenyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[(4R,6S)-4-[[5-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]oxy]-12-(2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-8-yl]-hydroxymethoxy]methyl]phenyl]pentanamide
• PubChem CID: 177324372
• Molecular Formula: C58H70N14O10
• Molecular Weight: 1123.29 g/mol
• Exact Mass: 1122.54
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[(4R,6S)-4-[[5-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]oxy]-12-(2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-8-yl]-hydroxymethoxy]methyl]phenyl]pentanamide
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(O)N2C[C@]3(C)C[C@@H](Oc4ccc(CN5CCN(c6ccc7c(c6)C(=O)N([C@H]6CCC(=O)NC6=O)C7)CC5)cn4)CN3c3cc(-c4ccccc4O)nnc32)cc1
• InChI: InChI=1S/C58H70N14O10/c1-34(2)50(59)54(77)64-43(8-6-20-61-56(60)79)52(75)63-38-14-10-35(11-15-38)32-81-57(80)71-33-58(3)27-40(31-72(58)46-26-44(66-67-51(46)71)41-7-4-5-9-47(41)73)82-49-19-12-36(28-62-49)29-68-21-23-69(24-22-68)39-16-13-37-30-70(55(78)42(37)25-39)45-17-18-48(74)65-53(45)76/h4-5,7,9-16,19,25-26,28,34,40,43,45,50,57,73,80H,6,8,17-18,20-24,27,29-33,59H2,1-3H3,(H,63,75)(H,64,77)(H3,60,61,79)(H,65,74,76)/t40-,43+,45+,50+,57?,58+/m1/s1
• InChIKey: OVZYZBHUAFTSLO-WDSFNSDWSA-N
• XLogP: 2.91
• TPSA: 316.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.29
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[(4R,6S)-4-[[5-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]oxy]-12-(2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-8-yl]-hydroxymethoxy]methyl]phenyl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[(4R,6S)-4-[[5-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]oxy]-12-(2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-8-yl]-hydroxymethoxy]methyl]phenyl]pentanamide (CID 177324372) is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[(4R,6S)-4-[[5-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]oxy]-12-(2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-8-yl]-hydroxymethoxy]methyl]phenyl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[(4R,6S)-4-[[5-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]oxy]-12-(2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-8-yl]-hydroxymethoxy]methyl]phenyl]pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[(4R,6S)-4-[[5-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]oxy]-12-(2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-8-yl]-hydroxymethoxy]methyl]phenyl]pentanamide is CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(O)N2C[C@]3(C)C[C@@H](Oc4ccc(CN5CCN(c6ccc7c(c6)C(=O)N([C@H]6CCC(=O)NC6=O)C7)CC5)cn4)CN3c3cc(-c4ccccc4O)nnc32)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[(4R,6S)-4-[[5-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]oxy]-12-(2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-8-yl]-hydroxymethoxy]methyl]phenyl]pentanamide?

The InChIKey is OVZYZBHUAFTSLO-WDSFNSDWSA-N. The full InChI is InChI=1S/C58H70N14O10/c1-34(2)50(59)54(77)64-43(8-6-20-61-56(60)79)52(75)63-38-14-10-35(11-15-38)32-81-57(80)71-33-58(3)27-40(31-72(58)46-26-44(66-67-51(46)71)41-7-4-5-9-47(41)73)82-49-19-12-36(28-62-49)29-68-21-23-69(24-22-68)39-16-13-37-30-70(55(78)42(37)25-39)45-17-18-48(74)65-53(45)76/h4-5,7,9-16,19,25-26,28,34,40,43,45,50,57,73,80H,6,8,17-18,20-24,27,29-33,59H2,1-3H3,(H,63,75)(H,64,77)(H3,60,61,79)(H,65,74,76)/t40-,43+,45+,50+,57?,58+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[(4R,6S)-4-[[5-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]oxy]-12-(2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-8-yl]-hydroxymethoxy]methyl]phenyl]pentanamide?

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[(4R,6S)-4-[[5-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]oxy]-12-(2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-8-yl]-hydroxymethoxy]methyl]phenyl]pentanamide has a molecular weight of 1123.29 g/mol, XLogP of 2.91, 20 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[(4R,6S)-4-[[5-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]oxy]-12-(2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-8-yl]-hydroxymethoxy]methyl]phenyl]pentanamide is sourced from PubChem (CID 177324372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).