(2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide

C20H45N7O2 — CID 59839919

IUPAC(2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide
SMILESCNCCC[C@@H](CNC(=O)[C@H](CCCCNC(=O)[C@H](N)CCCNC)NC)NC
InChIInChI=1S/C20H45N7O2/c1-22-12-7-9-16(24-3)15-27-20(29)18(25-4)11-5-6-14-26-19(28)17(21)10-8-13-23-2/h16-18,22-25H,5-15,21H2,1-4H3,(H,26,28)(H,27,29)/t16-,17+,18-/m0/s1
InChIKeyZFITVXTUKGHACE-KSZLIROESA-N
MW415.63 g/mol
LogP-1.11
Rot. Bonds19

About (2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide

(2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide (PubChem CID 59839919) has the molecular formula C20H45N7O2 and a molecular weight of 415.63 g/mol. Its IUPAC name is (2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide.

Molecular Properties

Compound Name(2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide
PubChem CID59839919
Molecular FormulaC20H45N7O2
Molecular Weight415.63 g/mol
Exact Mass415.36
IUPAC Name(2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide
SMILESCNCCC[C@@H](CNC(=O)[C@H](CCCCNC(=O)[C@H](N)CCCNC)NC)NC
InChIInChI=1S/C20H45N7O2/c1-22-12-7-9-16(24-3)15-27-20(29)18(25-4)11-5-6-14-26-19(28)17(21)10-8-13-23-2/h16-18,22-25H,5-15,21H2,1-4H3,(H,26,28)(H,27,29)/t16-,17+,18-/m0/s1
InChIKeyZFITVXTUKGHACE-KSZLIROESA-N
XLogP-1.11
TPSA132.34 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.63
LogP ≤ 5-1.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(2S)-2,5-bis(methylamino)pentyl]pentanediamide
CID 59688217
(2R)-2-amino-6-(methylamino)-N-(5-methylhexyl)hexanamide
CID 175614226
5-acetamido-2-amino-N-[5-(methylamino)-6-oxoheptyl]pentanamide
CID 126757813
(2S)-2,5-bis(methylamino)-N-[2-(methylamino)ethyl]pentanamide
CID 59831421
N-(2-amino-2-oxoethyl)-2,6-bis(methylamino)hexanamide
CID 58661389
(2S)-N-[(5S)-6-amino-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide;(2S)-2,6-bis(methylamino)hexanamide
CID 160758777
(2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid
CID 89404005
(2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane
CID 144745680
2-amino-6-(carbamoylamino)-N-methylhexanamide
CID 137464971
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
(2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide
CID 88869320

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide?
The IUPAC name of (2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide (CID 59839919) is (2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide.
What is the SMILES notation for (2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide?
The canonical SMILES for (2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide is CNCCC[C@@H](CNC(=O)[C@H](CCCCNC(=O)[C@H](N)CCCNC)NC)NC.
What is the InChIKey of (2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide?
The InChIKey is ZFITVXTUKGHACE-KSZLIROESA-N. The full InChI is InChI=1S/C20H45N7O2/c1-22-12-7-9-16(24-3)15-27-20(29)18(25-4)11-5-6-14-26-19(28)17(21)10-8-13-23-2/h16-18,22-25H,5-15,21H2,1-4H3,(H,26,28)(H,27,29)/t16-,17+,18-/m0/s1.
What are the key properties of (2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide?
(2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide has a molecular weight of 415.63 g/mol, XLogP of -1.11, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide is sourced from PubChem (CID 59839919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).