(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C61H78N18O8 — CID 25197699

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1Nc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12)C(=O)O
InChIInChI=1S/C61H78N18O8/c62-60(63)67-24-10-16-46(56(83)77-51(35-41-36-66-37-69-41)58(85)75-47(59(86)87)17-11-25-68-61(64)65)74-57(84)50(32-38-12-2-1-3-13-38)76-55(82)44-14-4-5-15-45(44)73-54-42-20-18-39(70-52(80)22-30-78-26-6-7-27-78)33-48(42)72-49-34-40(19-21-43(49)54)71-53(81)23-31-79-28-8-9-29-79/h1-5,12-15,18-21,33-34,36-37,46-47,50-51H,6-11,16-17,22-32,35H2,(H,66,69)(H,70,80)(H,71,81)(H,72,73)(H,74,84)(H,75,85)(H,76,82)(H,77,83)(H,86,87)(H4,62,63,67)(H4,64,65,68)/t46-,47-,50-,51-/m0/s1
InChIKeyYAKJNYXXWYIXLG-GIMMCINPSA-N
MW1191.41 g/mol
LogP2.93
Rot. Bonds31

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 25197699) has the molecular formula C61H78N18O8 and a molecular weight of 1191.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID25197699
Molecular FormulaC61H78N18O8
Molecular Weight1191.41 g/mol
Exact Mass1190.63
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1Nc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12)C(=O)O
InChIInChI=1S/C61H78N18O8/c62-60(63)67-24-10-16-46(56(83)77-51(35-41-36-66-37-69-41)58(85)75-47(59(86)87)17-11-25-68-61(64)65)74-57(84)50(32-38-12-2-1-3-13-38)76-55(82)44-14-4-5-15-45(44)73-54-42-20-18-39(70-52(80)22-30-78-26-6-7-27-78)33-48(42)72-49-34-40(19-21-43(49)54)71-53(81)23-31-79-28-8-9-29-79/h1-5,12-15,18-21,33-34,36-37,46-47,50-51H,6-11,16-17,22-32,35H2,(H,66,69)(H,70,80)(H,71,81)(H,72,73)(H,74,84)(H,75,85)(H,76,82)(H,77,83)(H,86,87)(H4,62,63,67)(H4,64,65,68)/t46-,47-,50-,51-/m0/s1
InChIKeyYAKJNYXXWYIXLG-GIMMCINPSA-N
XLogP2.93
TPSA400.78 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.41
LogP ≤ 52.93
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25197700
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175708825
2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18233149
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 175730799
2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 18479991
2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 22701142
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18748553
2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18218761
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18245850
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 155558048
2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 22655303
2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 22652649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 25197699) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1Nc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is YAKJNYXXWYIXLG-GIMMCINPSA-N. The full InChI is InChI=1S/C61H78N18O8/c62-60(63)67-24-10-16-46(56(83)77-51(35-41-36-66-37-69-41)58(85)75-47(59(86)87)17-11-25-68-61(64)65)74-57(84)50(32-38-12-2-1-3-13-38)76-55(82)44-14-4-5-15-45(44)73-54-42-20-18-39(70-52(80)22-30-78-26-6-7-27-78)33-48(42)72-49-34-40(19-21-43(49)54)71-53(81)23-31-79-28-8-9-29-79/h1-5,12-15,18-21,33-34,36-37,46-47,50-51H,6-11,16-17,22-32,35H2,(H,66,69)(H,70,80)(H,71,81)(H,72,73)(H,74,84)(H,75,85)(H,76,82)(H,77,83)(H,86,87)(H4,62,63,67)(H4,64,65,68)/t46-,47-,50-,51-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1191.41 g/mol, XLogP of 2.93, 31 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 25197699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).