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

C44H63N13O11 — CID 22809943

IUPAC2-[[(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
SMILESNC(N)=NCCC[C@@H](C(=O)C(N)CCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)N(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C44H63N13O11/c45-29(15-7-16-30(46)42(65)55-22-10-18-34(55)40(63)52-26-37(59)60)38(61)33(17-8-20-50-44(48)49)56(57(67)68)43(66)32(24-28-13-5-2-6-14-28)53-41(64)35-19-9-21-54(35)36(58)25-51-39(62)31(47)23-27-11-3-1-4-12-27/h1-6,11-14,29-35H,7-10,15-26,45-47H2,(H,51,62)(H,52,63)(H,53,64)(H,59,60)(H4,48,49,50)/t29?,30-,31-,32-,33-,34-,35-/m0/s1
InChIKeyKBDKJQBEJGQNDP-KLHJPQAHSA-N
MW950.07 g/mol
LogP-2.58
Rot. Bonds26

About 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

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 (PubChem CID 22809943) has the molecular formula C44H63N13O11 and a molecular weight of 950.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID22809943
Molecular FormulaC44H63N13O11
Molecular Weight950.07 g/mol
Exact Mass949.48
IUPAC Name2-[[(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
SMILESNC(N)=NCCC[C@@H](C(=O)C(N)CCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)N(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C44H63N13O11/c45-29(15-7-16-30(46)42(65)55-22-10-18-34(55)40(63)52-26-37(59)60)38(61)33(17-8-20-50-44(48)49)56(57(67)68)43(66)32(24-28-13-5-2-6-14-28)53-41(64)35-19-9-21-54(35)36(58)25-51-39(62)31(47)23-27-11-3-1-4-12-27/h1-6,11-14,29-35H,7-10,15-26,45-47H2,(H,51,62)(H,52,63)(H,53,64)(H,59,60)(H4,48,49,50)/t29?,30-,31-,32-,33-,34-,35-/m0/s1
InChIKeyKBDKJQBEJGQNDP-KLHJPQAHSA-N
XLogP-2.58
TPSA388.20 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.07
LogP ≤ 5-2.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

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'}

Analyze 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 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

1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 3086119
2-[[2-[[1-[2-[[2-[[1-[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 23368074
2-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18246087
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18252350
(2S)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[2-[[(2R)-1-[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 125037653
(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[2-[[(2R)-1-[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 125037654
(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[2-[[(2R)-1-[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 125037656
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18246402
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4S)-1-chloro-7-(diaminomethylideneamino)-2,3-dioxoheptan-4-yl]pyrrolidine-2-carboxamide
CID 22844432
(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 10213450
(2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 169180644

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(N)=NCCC[C@@H](C(=O)C(N)CCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)N(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 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?
The InChIKey is KBDKJQBEJGQNDP-KLHJPQAHSA-N. The full InChI is InChI=1S/C44H63N13O11/c45-29(15-7-16-30(46)42(65)55-22-10-18-34(55)40(63)52-26-37(59)60)38(61)33(17-8-20-50-44(48)49)56(57(67)68)43(66)32(24-28-13-5-2-6-14-28)53-41(64)35-19-9-21-54(35)36(58)25-51-39(62)31(47)23-27-11-3-1-4-12-27/h1-6,11-14,29-35H,7-10,15-26,45-47H2,(H,51,62)(H,52,63)(H,53,64)(H,59,60)(H4,48,49,50)/t29?,30-,31-,32-,33-,34-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 950.07 g/mol, XLogP of -2.58, 26 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22809943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).