(2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide

C22H52N12O2 — CID 126654108

IUPAC(2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide
SMILESNC(N)NCCC[C@H](N)C(=O)NCCCN1CCN(CCCNC(=O)[C@@H](N)CCCNC(N)N)CC1
InChIInChI=1S/C22H52N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18,21-22,31-32H,1-16,23-28H2,(H,29,35)(H,30,36)/t17-,18-/m0/s1
InChIKeyPEDUHPQORGKCBE-ROUUACIJSA-N
MW516.74 g/mol
LogP-4.59
Rot. Bonds20

About (2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide

(2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide (PubChem CID 126654108) has the molecular formula C22H52N12O2 and a molecular weight of 516.74 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide
PubChem CID126654108
Molecular FormulaC22H52N12O2
Molecular Weight516.74 g/mol
Exact Mass516.43
IUPAC Name(2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide
SMILESNC(N)NCCC[C@H](N)C(=O)NCCCN1CCN(CCCNC(=O)[C@@H](N)CCCNC(N)N)CC1
InChIInChI=1S/C22H52N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18,21-22,31-32H,1-16,23-28H2,(H,29,35)(H,30,36)/t17-,18-/m0/s1
InChIKeyPEDUHPQORGKCBE-ROUUACIJSA-N
XLogP-4.59
TPSA244.86 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500516.74
LogP ≤ 5-4.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide with MolForge

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Related Compounds

(2S)-2-amino-N-(3-morpholin-4-ylpropyl)hexanamide
CID 93339966
2-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]hexanamide
CID 54860791
2-amino-N-[3-(4-hydroxypiperidin-1-yl)propyl]pentanamide;dihydrochloride
CID 119851060
(2S)-2-amino-4-methyl-N-(3-morpholin-4-ylpropyl)pentanamide
CID 61148304
2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 61251741
2-amino-N-(2-thiomorpholin-4-ylethyl)hexanamide
CID 113310726
(2S)-2-amino-4-methyl-N-(3-piperidin-1-ylpropyl)pentanamide;dihydrochloride
CID 119835548
(2R)-2-amino-N-[3-(4-methylpiperidin-1-yl)propyl]butanamide
CID 79023285
(2S)-2-amino-4-methyl-N-(3-morpholin-4-ylpropyl)pentanamide;dihydrochloride
CID 119827262
(2S)-2,6-diamino-N-(2-morpholin-4-ylethyl)hexanamide
CID 131845980
2-amino-3-methoxy-N-(3-morpholin-4-ylpropyl)propanamide
CID 81081646
2-amino-4-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 43516867

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide?
The IUPAC name of (2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide (CID 126654108) is (2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide?
The canonical SMILES for (2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide is NC(N)NCCC[C@H](N)C(=O)NCCCN1CCN(CCCNC(=O)[C@@H](N)CCCNC(N)N)CC1.
What is the InChIKey of (2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide?
The InChIKey is PEDUHPQORGKCBE-ROUUACIJSA-N. The full InChI is InChI=1S/C22H52N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18,21-22,31-32H,1-16,23-28H2,(H,29,35)(H,30,36)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide?
(2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide has a molecular weight of 516.74 g/mol, XLogP of -4.59, 20 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide is sourced from PubChem (CID 126654108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).