(2S)-2-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-azidohexanoyl]amino]acetyl]amino]-6-aminohexanamide

C30H54N14O9 — CID 156595617

IUPAC(2S)-2-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-azidohexanoyl]amino]acetyl]amino]-6-aminohexanamide
SMILESCC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)NCCOCCOCC(=O)NCC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C30H54N14O9/c1-21(45)40-23(9-3-6-12-38-43-33)29(50)35-14-15-52-16-17-53-20-27(48)36-18-25(46)42-24(10-4-7-13-39-44-34)30(51)37-19-26(47)41-22(28(32)49)8-2-5-11-31/h22-24H,2-20,31H2,1H3,(H2,32,49)(H,35,50)(H,36,48)(H,37,51)(H,40,45)(H,41,47)(H,42,46)/t22-,23-,24-/m0/s1
InChIKeyLSEINGDLKZXQAZ-HJOGWXRNSA-N
MW754.85 g/mol
LogP-1.58
Rot. Bonds32

About (2S)-2-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-azidohexanoyl]amino]acetyl]amino]-6-aminohexanamide

(2S)-2-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-azidohexanoyl]amino]acetyl]amino]-6-aminohexanamide (PubChem CID 156595617) has the molecular formula C30H54N14O9 and a molecular weight of 754.85 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-azidohexanoyl]amino]acetyl]amino]-6-aminohexanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-azidohexanoyl]amino]acetyl]amino]-6-aminohexanamide
PubChem CID156595617
Molecular FormulaC30H54N14O9
Molecular Weight754.85 g/mol
Exact Mass754.42
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-azidohexanoyl]amino]acetyl]amino]-6-aminohexanamide
SMILESCC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)NCCOCCOCC(=O)NCC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C30H54N14O9/c1-21(45)40-23(9-3-6-12-38-43-33)29(50)35-14-15-52-16-17-53-20-27(48)36-18-25(46)42-24(10-4-7-13-39-44-34)30(51)37-19-26(47)41-22(28(32)49)8-2-5-11-31/h22-24H,2-20,31H2,1H3,(H2,32,49)(H,35,50)(H,36,48)(H,37,51)(H,40,45)(H,41,47)(H,42,46)/t22-,23-,24-/m0/s1
InChIKeyLSEINGDLKZXQAZ-HJOGWXRNSA-N
XLogP-1.58
TPSA359.69 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.85
LogP ≤ 5-1.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-azidohexanoyl]amino]acetyl]amino]-6-aminohexanamide?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-azidohexanoyl]amino]acetyl]amino]-6-aminohexanamide (CID 156595617) is (2S)-2-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-azidohexanoyl]amino]acetyl]amino]-6-aminohexanamide.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-azidohexanoyl]amino]acetyl]amino]-6-aminohexanamide?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-azidohexanoyl]amino]acetyl]amino]-6-aminohexanamide is CC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)NCCOCCOCC(=O)NCC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-azidohexanoyl]amino]acetyl]amino]-6-aminohexanamide?
The InChIKey is LSEINGDLKZXQAZ-HJOGWXRNSA-N. The full InChI is InChI=1S/C30H54N14O9/c1-21(45)40-23(9-3-6-12-38-43-33)29(50)35-14-15-52-16-17-53-20-27(48)36-18-25(46)42-24(10-4-7-13-39-44-34)30(51)37-19-26(47)41-22(28(32)49)8-2-5-11-31/h22-24H,2-20,31H2,1H3,(H2,32,49)(H,35,50)(H,36,48)(H,37,51)(H,40,45)(H,41,47)(H,42,46)/t22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-azidohexanoyl]amino]acetyl]amino]-6-aminohexanamide?
(2S)-2-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-azidohexanoyl]amino]acetyl]amino]-6-aminohexanamide has a molecular weight of 754.85 g/mol, XLogP of -1.58, 32 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-6-azidohexanoyl]amino]acetyl]amino]-6-aminohexanamide is sourced from PubChem (CID 156595617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).