2-methoxyethyl N-[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[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]-6-oxohexyl]carbamate

C58H87N17O12 — CID 59350462

About 2-methoxyethyl N-[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[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]-6-oxohexyl]carbamate

2-methoxyethyl N-[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[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]-6-oxohexyl]carbamate (PubChem CID 59350462) has the molecular formula C58H87N17O12 and a molecular weight of 1214.44 g/mol. Its IUPAC name is 2-methoxyethyl N-[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[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]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[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]-6-oxohexyl]carbamate
• PubChem CID: 59350462
• Molecular Formula: C58H87N17O12
• Molecular Weight: 1214.44 g/mol
• Exact Mass: 1213.67
• IUPAC Name: 2-methoxyethyl N-[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[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]-6-oxohexyl]carbamate
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCNC(=O)OCCOC)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/C58H87N17O12/c1-7-36(4)49(59)54(82)69-44(11-8-9-19-65-58(85)87-26-25-86-6)56(84)74-23-21-73(22-24-74)39-15-18-42-41(30-39)55(83)75(34-67-42)32-48(77)68-43(12-10-20-64-57(60)61)51(79)72-47(29-38-31-63-33-66-38)53(81)71-46(28-37-13-16-40(76)17-14-37)52(80)70-45(27-35(2)3)50(78)62-5/h13-18,30-31,33-36,43-47,49,76H,7-12,19-29,32,59H2,1-6H3,(H,62,78)(H,63,66)(H,65,85)(H,68,77)(H,69,82)(H,70,80)(H,71,81)(H,72,79)(H4,60,61,64)/t36-,43-,44-,45-,46-,47-,49-/m0/s1
• InChIKey: RWLFCHKFBXDLHE-OPOFQZGBSA-N
• XLogP: -0.85
• TPSA: 419.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.44
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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-methoxyethyl N-[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[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]-6-oxohexyl]carbamate?

The IUPAC name of 2-methoxyethyl N-[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[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]-6-oxohexyl]carbamate (CID 59350462) is 2-methoxyethyl N-[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[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]-6-oxohexyl]carbamate.

What is the SMILES notation for 2-methoxyethyl N-[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[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]-6-oxohexyl]carbamate?

The canonical SMILES for 2-methoxyethyl N-[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[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]-6-oxohexyl]carbamate is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCNC(=O)OCCOC)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-methoxyethyl N-[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[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]-6-oxohexyl]carbamate?

The InChIKey is RWLFCHKFBXDLHE-OPOFQZGBSA-N. The full InChI is InChI=1S/C58H87N17O12/c1-7-36(4)49(59)54(82)69-44(11-8-9-19-65-58(85)87-26-25-86-6)56(84)74-23-21-73(22-24-74)39-15-18-42-41(30-39)55(83)75(34-67-42)32-48(77)68-43(12-10-20-64-57(60)61)51(79)72-47(29-38-31-63-33-66-38)53(81)71-46(28-37-13-16-40(76)17-14-37)52(80)70-45(27-35(2)3)50(78)62-5/h13-18,30-31,33-36,43-47,49,76H,7-12,19-29,32,59H2,1-6H3,(H,62,78)(H,63,66)(H,65,85)(H,68,77)(H,69,82)(H,70,80)(H,71,81)(H,72,79)(H4,60,61,64)/t36-,43-,44-,45-,46-,47-,49-/m0/s1.

What are the key properties of 2-methoxyethyl N-[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[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]-6-oxohexyl]carbamate?

2-methoxyethyl N-[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[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]-6-oxohexyl]carbamate has a molecular weight of 1214.44 g/mol, XLogP of -0.85, 34 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[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]-6-oxohexyl]carbamate is sourced from PubChem (CID 59350462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).