N-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide

C73H129N13O16 — CID 58342312

IUPACN-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)[C@@H](C)CC)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC)c(=O)c3c2)CC1
InChIInChI=1S/C73H129N13O16/c1-6-8-9-10-11-12-13-14-15-16-17-18-20-28-64(87)77-33-23-19-21-29-65(88)78-34-24-22-26-63(82-70(92)68(58(3)7-2)83-66(89)32-40-96-43-44-98-47-48-100-51-52-102-54-53-101-50-49-99-46-45-97-42-41-95-5)72(94)85-38-36-84(37-39-85)59-30-31-61-60(55-59)71(93)86(57-80-61)56-67(90)81-62(69(91)76-4)27-25-35-79-73(74)75/h30-31,55,57-58,62-63,68H,6-29,32-54,56H2,1-5H3,(H,76,91)(H,77,87)(H,78,88)(H,81,90)(H,82,92)(H,83,89)(H4,74,75,79)/t58-,62-,63-,68-/m0/s1
InChIKeyHTNWGNKHXSNQBM-OLVJXHSESA-N
MW1444.91 g/mol
LogP4.94
Rot. Bonds64

About N-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide

N-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide (PubChem CID 58342312) has the molecular formula C73H129N13O16 and a molecular weight of 1444.91 g/mol. Its IUPAC name is N-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide.

Molecular Properties

Compound NameN-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide
PubChem CID58342312
Molecular FormulaC73H129N13O16
Molecular Weight1444.91 g/mol
Exact Mass1443.97
IUPAC NameN-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)[C@@H](C)CC)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC)c(=O)c3c2)CC1
InChIInChI=1S/C73H129N13O16/c1-6-8-9-10-11-12-13-14-15-16-17-18-20-28-64(87)77-33-23-19-21-29-65(88)78-34-24-22-26-63(82-70(92)68(58(3)7-2)83-66(89)32-40-96-43-44-98-47-48-100-51-52-102-54-53-101-50-49-99-46-45-97-42-41-95-5)72(94)85-38-36-84(37-39-85)59-30-31-61-60(55-59)71(93)86(57-80-61)56-67(90)81-62(69(91)76-4)27-25-35-79-73(74)75/h30-31,55,57-58,62-63,68H,6-29,32-54,56H2,1-5H3,(H,76,91)(H,77,87)(H,78,88)(H,81,90)(H,82,92)(H,83,89)(H4,74,75,79)/t58-,62-,63-,68-/m0/s1
InChIKeyHTNWGNKHXSNQBM-OLVJXHSESA-N
XLogP4.94
TPSA371.28 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds64
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001444.91
LogP ≤ 54.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

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'}

Analyze N-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide?
The IUPAC name of N-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide (CID 58342312) is N-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide.
What is the SMILES notation for N-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide?
The canonical SMILES for N-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)[C@@H](C)CC)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC)c(=O)c3c2)CC1.
What is the InChIKey of N-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide?
The InChIKey is HTNWGNKHXSNQBM-OLVJXHSESA-N. The full InChI is InChI=1S/C73H129N13O16/c1-6-8-9-10-11-12-13-14-15-16-17-18-20-28-64(87)77-33-23-19-21-29-65(88)78-34-24-22-26-63(82-70(92)68(58(3)7-2)83-66(89)32-40-96-43-44-98-47-48-100-51-52-102-54-53-101-50-49-99-46-45-97-42-41-95-5)72(94)85-38-36-84(37-39-85)59-30-31-61-60(55-59)71(93)86(57-80-61)56-67(90)81-62(69(91)76-4)27-25-35-79-73(74)75/h30-31,55,57-58,62-63,68H,6-29,32-54,56H2,1-5H3,(H,76,91)(H,77,87)(H,78,88)(H,81,90)(H,82,92)(H,83,89)(H4,74,75,79)/t58-,62-,63-,68-/m0/s1.
What are the key properties of N-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide?
N-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide has a molecular weight of 1444.91 g/mol, XLogP of 4.94, 64 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(5S)-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide is sourced from PubChem (CID 58342312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).