N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]tetradecanamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]tetradecanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]tetradecanamide

N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]tetradecanamide (PubChem CID 59404552) has the molecular formula C59H98N16O8 and a molecular weight of 1159.54 g/mol. Its IUPAC name is N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]tetradecanamide.

Molecular Properties

Compound Name	N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]tetradecanamide
PubChem CID	59404552
Molecular Formula	C59H98N16O8
Molecular Weight	1159.54 g/mol
Exact Mass	1158.78
IUPAC Name	N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]tetradecanamide
SMILES	CCCCCCCCCCCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)NC)c(=O)c3c2)CC1
InChI	InChI=1S/C59H98N16O8/c1-5-7-8-9-10-11-12-13-14-15-17-25-50(76)65-29-20-16-18-26-51(77)66-30-21-19-23-48(71-56(81)53(60)42(3)6-2)58(83)74-34-32-73(33-35-74)44-27-28-46-45(37-44)57(82)75(41-69-46)39-52(78)70-47(24-22-31-67-59(61)62)55(80)72-49(54(79)63-4)36-43-38-64-40-68-43/h27-28,37-38,40-42,47-49,53H,5-26,29-36,39,60H2,1-4H3,(H,63,79)(H,64,68)(H,65,76)(H,66,77)(H,70,78)(H,71,81)(H,72,80)(H4,61,62,67)/t42-,47-,48-,49-,53-/m0/s1
InChIKey	JRPMORXZODOQGP-XAWBHMKGSA-N
XLogP	3.30
TPSA	352.14 Å²
H-Bond Donors	10
H-Bond Acceptors	14
Rotatable Bonds	41
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.54
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]tetradecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]tetradecanamide?

The IUPAC name of N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]tetradecanamide (CID 59404552) is N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]tetradecanamide.

What is the SMILES notation for N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]tetradecanamide?

The canonical SMILES for N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N1CCN(c2ccc3ncn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)NC)c(=O)c3c2)CC1.

What is the InChIKey of N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]tetradecanamide?

The InChIKey is JRPMORXZODOQGP-XAWBHMKGSA-N. The full InChI is InChI=1S/C59H98N16O8/c1-5-7-8-9-10-11-12-13-14-15-17-25-50(76)65-29-20-16-18-26-51(77)66-30-21-19-23-48(71-56(81)53(60)42(3)6-2)58(83)74-34-32-73(33-35-74)44-27-28-46-45(37-44)57(82)75(41-69-46)39-52(78)70-47(24-22-31-67-59(61)62)55(80)72-49(54(79)63-4)36-43-38-64-40-68-43/h27-28,37-38,40-42,47-49,53H,5-26,29-36,39,60H2,1-4H3,(H,63,79)(H,64,68)(H,65,76)(H,66,77)(H,70,78)(H,71,81)(H,72,80)(H4,61,62,67)/t42-,47-,48-,49-,53-/m0/s1.

What are the key properties of N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]tetradecanamide?

Where does this data come from?

All data for N-[6-[[(5S)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[4-[3-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]tetradecanamide is sourced from PubChem (CID 59404552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).