N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide

C55H77N17O12 — CID 122591473

IUPACN-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
SMILESCOc1ccc(NC(=O)[C@@H](CCCN)NC(=O)c2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c3cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c4cc(NC(=O)[C@H](N)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
InChIInChI=1S/C55H77N17O12/c1-81-42-18-14-30(26-34(42)46(59)73)67-51(78)39(11-7-23-57)70-47(74)36-28-32(16-20-44(36)83-3)68-53(80)41(13-9-25-65-55(62)63)72-49(76)37-29-33(17-21-45(37)84-4)69-52(79)40(12-8-24-64-54(60)61)71-48(75)35-27-31(15-19-43(35)82-2)66-50(77)38(58)10-5-6-22-56/h14-21,26-29,38-41H,5-13,22-25,56-58H2,1-4H3,(H2,59,73)(H,66,77)(H,67,78)(H,68,80)(H,69,79)(H,70,74)(H,71,75)(H,72,76)(H4,60,61,64)(H4,62,63,65)/t38-,39-,40-,41-/m1/s1
InChIKeyFKCYABFLDYXOPM-GAKQXGIYSA-N
MW1168.33 g/mol
LogP0.27
Rot. Bonds34

About N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide

N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide (PubChem CID 122591473) has the molecular formula C55H77N17O12 and a molecular weight of 1168.33 g/mol. Its IUPAC name is N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
PubChem CID122591473
Molecular FormulaC55H77N17O12
Molecular Weight1168.33 g/mol
Exact Mass1167.59
IUPAC NameN-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
SMILESCOc1ccc(NC(=O)[C@@H](CCCN)NC(=O)c2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c3cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c4cc(NC(=O)[C@H](N)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
InChIInChI=1S/C55H77N17O12/c1-81-42-18-14-30(26-34(42)46(59)73)67-51(78)39(11-7-23-57)70-47(74)36-28-32(16-20-44(36)83-3)68-53(80)41(13-9-25-65-55(62)63)72-49(76)37-29-33(17-21-45(37)84-4)69-52(79)40(12-8-24-64-54(60)61)71-48(75)35-27-31(15-19-43(35)82-2)66-50(77)38(58)10-5-6-22-56/h14-21,26-29,38-41H,5-13,22-25,56-58H2,1-4H3,(H2,59,73)(H,66,77)(H,67,78)(H,68,80)(H,69,79)(H,70,74)(H,71,75)(H,72,76)(H4,60,61,64)(H4,62,63,65)/t38-,39-,40-,41-/m1/s1
InChIKeyFKCYABFLDYXOPM-GAKQXGIYSA-N
XLogP0.27
TPSA490.57 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.33
LogP ≤ 50.27
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

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'}

Analyze N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide with MolForge

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Related Compounds

N-[(2S)-1-[3-[[(2S)-7-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxoheptan-2-yl]carbamoyl]-4-methoxyanilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
CID 134323172
N-[(2S)-5-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-[[(2S)-2,5-diaminopentanoyl]amino]-2-methoxybenzamide
CID 134323178
5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide
CID 123291343
5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-ethoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methoxybenzamide
CID 89215313
5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzamide
CID 53339258
2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid
CID 76733399
6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide
CID 122591470
2-[2-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-7-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxoheptan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-[[(2S)-2,6-diaminohexanoyl]amino]phenoxy]acetic acid
CID 130309980
5-[[(2S)-6-amino-2-[[5-[[6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylsulfanylbenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzamide
CID 134323028
N-[(2S)-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
CID 58359574
3-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methoxybenzamide
CID 89215303
N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-5-(5-aminopentanoylamino)-2-methoxybenzamide
CID 53339927

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide?
The IUPAC name of N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide (CID 122591473) is N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide.
What is the SMILES notation for N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide?
The canonical SMILES for N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide is COc1ccc(NC(=O)[C@@H](CCCN)NC(=O)c2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c3cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c4cc(NC(=O)[C@H](N)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O.
What is the InChIKey of N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide?
The InChIKey is FKCYABFLDYXOPM-GAKQXGIYSA-N. The full InChI is InChI=1S/C55H77N17O12/c1-81-42-18-14-30(26-34(42)46(59)73)67-51(78)39(11-7-23-57)70-47(74)36-28-32(16-20-44(36)83-3)68-53(80)41(13-9-25-65-55(62)63)72-49(76)37-29-33(17-21-45(37)84-4)69-52(79)40(12-8-24-64-54(60)61)71-48(75)35-27-31(15-19-43(35)82-2)66-50(77)38(58)10-5-6-22-56/h14-21,26-29,38-41H,5-13,22-25,56-58H2,1-4H3,(H2,59,73)(H,66,77)(H,67,78)(H,68,80)(H,69,79)(H,70,74)(H,71,75)(H,72,76)(H4,60,61,64)(H4,62,63,65)/t38-,39-,40-,41-/m1/s1.
What are the key properties of N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide?
N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide has a molecular weight of 1168.33 g/mol, XLogP of 0.27, 34 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide is sourced from PubChem (CID 122591473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).