(2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

C23H43N13O9 — CID 86737959

IUPAC(2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(N)=NCCC[C@H](N[N+](=O)[O-])C(=O)C(N)CCC[C@H](N)C(=O)N([C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C23H43N13O9/c24-13(18(37)15(32-35(42)43)7-2-10-30-22(26)27)5-1-6-14(25)19(38)34(36(44)45)16(8-3-11-31-23(28)29)20(39)33-12-4-9-17(33)21(40)41/h13-17,32H,1-12,24-25H2,(H,40,41)(H4,26,27,30)(H4,28,29,31)/t13?,14-,15-,16-,17-/m0/s1
InChIKeyOSMBBBWIIAUTPB-QKSACFKYSA-N
MW645.68 g/mol
LogP-3.90
Rot. Bonds21

About (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 86737959) has the molecular formula C23H43N13O9 and a molecular weight of 645.68 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID86737959
Molecular FormulaC23H43N13O9
Molecular Weight645.68 g/mol
Exact Mass645.33
IUPAC Name(2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(N)=NCCC[C@H](N[N+](=O)[O-])C(=O)C(N)CCC[C@H](N)C(=O)N([C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C23H43N13O9/c24-13(18(37)15(32-35(42)43)7-2-10-30-22(26)27)5-1-6-14(25)19(38)34(36(44)45)16(8-3-11-31-23(28)29)20(39)33-12-4-9-17(33)21(40)41/h13-17,32H,1-12,24-25H2,(H,40,41)(H4,26,27,30)(H4,28,29,31)/t13?,14-,15-,16-,17-/m0/s1
InChIKeyOSMBBBWIIAUTPB-QKSACFKYSA-N
XLogP-3.90
TPSA374.14 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.68
LogP ≤ 5-3.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 86737958
(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 175813572
(2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 145453752
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18240932
2-[[(2S)-1-[(2S,8S)-2,6-diamino-8-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-nitroamino]-11-(diaminomethylideneamino)-7-oxoundecanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 22809943
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 10255286
1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18302943
1-[5-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18243040
1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 133113209
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18246187
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18242621
1-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18242003

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (CID 86737959) is (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is NC(N)=NCCC[C@H](N[N+](=O)[O-])C(=O)C(N)CCC[C@H](N)C(=O)N([C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O)[N+](=O)[O-].
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OSMBBBWIIAUTPB-QKSACFKYSA-N. The full InChI is InChI=1S/C23H43N13O9/c24-13(18(37)15(32-35(42)43)7-2-10-30-22(26)27)5-1-6-14(25)19(38)34(36(44)45)16(8-3-11-31-23(28)29)20(39)33-12-4-9-17(33)21(40)41/h13-17,32H,1-12,24-25H2,(H,40,41)(H4,26,27,30)(H4,28,29,31)/t13?,14-,15-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 645.68 g/mol, XLogP of -3.90, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 86737959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).