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

C53H72N18O13 — CID 53339258

IUPAC5-[[(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
SMILESCOc1ccc(NC(=O)[C@@H](CCCN=C(N)N)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)CO)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
InChIInChI=1S/C53H72N18O13/c1-81-39-15-11-27(22-31(39)43(55)73)66-48(78)36(8-5-19-62-51(56)57)69-45(75)33-24-29(13-17-41(33)83-3)68-50(80)38(10-7-21-64-53(60)61)71-46(76)34-25-30(14-18-42(34)84-4)67-49(79)37(9-6-20-63-52(58)59)70-44(74)32-23-28(12-16-40(32)82-2)65-47(77)35(54)26-72/h11-18,22-25,35-38,72H,5-10,19-21,26,54H2,1-4H3,(H2,55,73)(H,65,77)(H,66,78)(H,67,79)(H,68,80)(H,69,75)(H,70,74)(H,71,76)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64)/t35-,36-,37-,38-/m1/s1
InChIKeyHMQJULOZQJXSLE-SIMZDOAPSA-N
MW1169.27 g/mol
LogP-1.55
Rot. Bonds32

About 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

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 (PubChem CID 53339258) has the molecular formula C53H72N18O13 and a molecular weight of 1169.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID53339258
Molecular FormulaC53H72N18O13
Molecular Weight1169.27 g/mol
Exact Mass1168.55
IUPAC Name5-[[(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
SMILESCOc1ccc(NC(=O)[C@@H](CCCN=C(N)N)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)CO)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
InChIInChI=1S/C53H72N18O13/c1-81-39-15-11-27(22-31(39)43(55)73)66-48(78)36(8-5-19-62-51(56)57)69-45(75)33-24-29(13-17-41(33)83-3)68-50(80)38(10-7-21-64-53(60)61)71-46(76)34-25-30(14-18-42(34)84-4)67-49(79)37(9-6-20-63-52(58)59)70-44(74)32-23-28(12-16-40(32)82-2)65-47(77)35(54)26-72/h11-18,22-25,35-38,72H,5-10,19-21,26,54H2,1-4H3,(H2,55,73)(H,65,77)(H,66,78)(H,67,79)(H,68,80)(H,69,75)(H,70,74)(H,71,76)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64)/t35-,36-,37-,38-/m1/s1
InChIKeyHMQJULOZQJXSLE-SIMZDOAPSA-N
XLogP-1.55
TPSA523.16 Ų
H-Bond Donors16
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.27
LogP ≤ 5-1.55
H-Bond Donors ≤ 516
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 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 with MolForge

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Related Compounds

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
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
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
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
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
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
5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide
CID 123431985
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
N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide
CID 131994770
N-[5-(diaminomethylideneamino)-1-[3-[5-(diaminomethylideneamino)pentan-2-ylcarbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide
CID 131994775
6-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[[6-[[(2R)-1-[[6-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5-methoxy-2-pyridinyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide
CID 122591475
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)[C@@H](CCCN=C(N)N)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)CO)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O.
What is the InChIKey of 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?
The InChIKey is HMQJULOZQJXSLE-SIMZDOAPSA-N. The full InChI is InChI=1S/C53H72N18O13/c1-81-39-15-11-27(22-31(39)43(55)73)66-48(78)36(8-5-19-62-51(56)57)69-45(75)33-24-29(13-17-41(33)83-3)68-50(80)38(10-7-21-64-53(60)61)71-46(76)34-25-30(14-18-42(34)84-4)67-49(79)37(9-6-20-63-52(58)59)70-44(74)32-23-28(12-16-40(32)82-2)65-47(77)35(54)26-72/h11-18,22-25,35-38,72H,5-10,19-21,26,54H2,1-4H3,(H2,55,73)(H,65,77)(H,66,78)(H,67,79)(H,68,80)(H,69,75)(H,70,74)(H,71,76)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64)/t35-,36-,37-,38-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1169.27 g/mol, XLogP of -1.55, 32 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53339258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).