N-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide

C56H79N13O12 — CID 51349239

IUPACN-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
SMILESCOc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCCN)NC(=O)c4cc(NC(=O)[C@@H](N)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
InChIInChI=1S/C56H79N13O12/c1-78-45-21-17-33(29-37(45)49(62)70)64-54(75)42(14-6-10-26-58)67-51(72)39-31-35(19-23-47(39)80-3)66-56(77)44(16-8-12-28-60)69-52(73)40-32-36(20-24-48(40)81-4)65-55(76)43(15-7-11-27-59)68-50(71)38-30-34(18-22-46(38)79-2)63-53(74)41(61)13-5-9-25-57/h17-24,29-32,41-44H,5-16,25-28,57-61H2,1-4H3,(H2,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)(H,68,71)(H,69,73)/t41-,42-,43-,44-/m0/s1
InChIKeyPWFIFNGOPQUNIT-ITMZJIMRSA-N
MW1126.33 g/mol
LogP2.81
Rot. Bonds35

About N-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide

N-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide (PubChem CID 51349239) has the molecular formula C56H79N13O12 and a molecular weight of 1126.33 g/mol. Its IUPAC name is N-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
PubChem CID51349239
Molecular FormulaC56H79N13O12
Molecular Weight1126.33 g/mol
Exact Mass1125.60
IUPAC NameN-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
SMILESCOc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCCN)NC(=O)c4cc(NC(=O)[C@@H](N)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
InChIInChI=1S/C56H79N13O12/c1-78-45-21-17-33(29-37(45)49(62)70)64-54(75)42(14-6-10-26-58)67-51(72)39-31-35(19-23-47(39)80-3)66-56(77)44(16-8-12-28-60)69-52(73)40-32-36(20-24-48(40)81-4)65-55(76)43(15-7-11-27-59)68-50(71)38-30-34(18-22-46(38)79-2)63-53(74)41(61)13-5-9-25-57/h17-24,29-32,41-44H,5-16,25-28,57-61H2,1-4H3,(H2,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)(H,68,71)(H,69,73)/t41-,42-,43-,44-/m0/s1
InChIKeyPWFIFNGOPQUNIT-ITMZJIMRSA-N
XLogP2.81
TPSA413.81 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.33
LogP ≤ 52.81
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide?
The IUPAC name of N-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide (CID 51349239) is N-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide.
What is the SMILES notation for N-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide?
The canonical SMILES for N-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide is COc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCCN)NC(=O)c4cc(NC(=O)[C@@H](N)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O.
What is the InChIKey of N-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide?
The InChIKey is PWFIFNGOPQUNIT-ITMZJIMRSA-N. The full InChI is InChI=1S/C56H79N13O12/c1-78-45-21-17-33(29-37(45)49(62)70)64-54(75)42(14-6-10-26-58)67-51(72)39-31-35(19-23-47(39)80-3)66-56(77)44(16-8-12-28-60)69-52(73)40-32-36(20-24-48(40)81-4)65-55(76)43(15-7-11-27-59)68-50(71)38-30-34(18-22-46(38)79-2)63-53(74)41(61)13-5-9-25-57/h17-24,29-32,41-44H,5-16,25-28,57-61H2,1-4H3,(H2,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)(H,68,71)(H,69,73)/t41-,42-,43-,44-/m0/s1.
What are the key properties of N-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide?
N-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide has a molecular weight of 1126.33 g/mol, XLogP of 2.81, 35 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-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]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide is sourced from PubChem (CID 51349239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).