2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-1,3-dihydroindene-2-carboxamide

C60H80N16O10 — CID 58672604

About 2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-1,3-dihydroindene-2-carboxamide

2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-1,3-dihydroindene-2-carboxamide (PubChem CID 58672604) has the molecular formula C60H80N16O10 and a molecular weight of 1185.40 g/mol. Its IUPAC name is 2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-1,3-dihydroindene-2-carboxamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-1,3-dihydroindene-2-carboxamide
• PubChem CID: 58672604
• Molecular Formula: C60H80N16O10
• Molecular Weight: 1185.40 g/mol
• Exact Mass: 1184.62
• IUPAC Name: 2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-1,3-dihydroindene-2-carboxamide
• SMILES: CCCC[C@H](NC(=O)C1(NC(C)=O)Cc2ccccc2C1)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CC(C)C)C(=O)NC)c(=O)c3c2)CC1
• InChI: InChI=1S/C60H80N16O10/c1-6-7-13-47(72-58(86)60(73-37(4)77)30-39-11-8-9-12-40(39)31-60)57(85)75-24-22-74(23-25-75)42-17-20-45-44(29-42)56(84)76(35-67-45)33-51(79)68-46(14-10-21-65-59(61)62)53(81)71-50(28-41-32-64-34-66-41)55(83)70-49(27-38-15-18-43(78)19-16-38)54(82)69-48(26-36(2)3)52(80)63-5/h8-9,11-12,15-20,29,32,34-36,46-50,78H,6-7,10,13-14,21-28,30-31,33H2,1-5H3,(H,63,80)(H,64,66)(H,68,79)(H,69,82)(H,70,83)(H,71,81)(H,72,86)(H,73,77)(H4,61,62,65)/t46-,47-,48-,49-,50-/m0/s1
• InChIKey: YSALSQKKESRYQB-IQLYOATCSA-N
• XLogP: 0.09
• TPSA: 375.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.40
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

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 2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-1,3-dihydroindene-2-carboxamide?

The IUPAC name of 2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-1,3-dihydroindene-2-carboxamide (CID 58672604) is 2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-1,3-dihydroindene-2-carboxamide.

What is the SMILES notation for 2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-1,3-dihydroindene-2-carboxamide?

The canonical SMILES for 2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-1,3-dihydroindene-2-carboxamide is CCCC[C@H](NC(=O)C1(NC(C)=O)Cc2ccccc2C1)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CC(C)C)C(=O)NC)c(=O)c3c2)CC1.

What is the InChIKey of 2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-1,3-dihydroindene-2-carboxamide?

The InChIKey is YSALSQKKESRYQB-IQLYOATCSA-N. The full InChI is InChI=1S/C60H80N16O10/c1-6-7-13-47(72-58(86)60(73-37(4)77)30-39-11-8-9-12-40(39)31-60)57(85)75-24-22-74(23-25-75)42-17-20-45-44(29-42)56(84)76(35-67-45)33-51(79)68-46(14-10-21-65-59(61)62)53(81)71-50(28-41-32-64-34-66-41)55(83)70-49(27-38-15-18-43(78)19-16-38)54(82)69-48(26-36(2)3)52(80)63-5/h8-9,11-12,15-20,29,32,34-36,46-50,78H,6-7,10,13-14,21-28,30-31,33H2,1-5H3,(H,63,80)(H,64,66)(H,68,79)(H,69,82)(H,70,83)(H,71,81)(H,72,86)(H,73,77)(H4,61,62,65)/t46-,47-,48-,49-,50-/m0/s1.

What are the key properties of 2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-1,3-dihydroindene-2-carboxamide?

2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-1,3-dihydroindene-2-carboxamide has a molecular weight of 1185.40 g/mol, XLogP of 0.09, 28 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[(2S)-1-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]-1,3-dihydroindene-2-carboxamide is sourced from PubChem (CID 58672604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).