2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C33H46IN11O5 — CID 90643836

IUPAC2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIInChI=1S/C33H46IN11O5/c1-19(46)42-24(8-4-14-40-32(36)37)29(48)44-26(16-20-10-12-23(34)13-11-20)30(49)43-25(9-5-15-41-33(38)39)31(50)45-18-22-7-3-2-6-21(22)17-27(45)28(35)47/h2-3,6-7,10-13,24-27H,4-5,8-9,14-18H2,1H3,(H2,35,47)(H,42,46)(H,43,49)(H,44,48)(H4,36,37,40)(H4,38,39,41)/t24-,25-,26+,27?/m0/s1
InChIKeyIOJFRQGJPQUOBZ-LNQJTCQQSA-N
MW803.71 g/mol
LogP-1.15
Rot. Bonds17

About 2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 90643836) has the molecular formula C33H46IN11O5 and a molecular weight of 803.71 g/mol. Its IUPAC name is 2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID90643836
Molecular FormulaC33H46IN11O5
Molecular Weight803.71 g/mol
Exact Mass803.27
IUPAC Name2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIInChI=1S/C33H46IN11O5/c1-19(46)42-24(8-4-14-40-32(36)37)29(48)44-26(16-20-10-12-23(34)13-11-20)30(49)43-25(9-5-15-41-33(38)39)31(50)45-18-22-7-3-2-6-21(22)17-27(45)28(35)47/h2-3,6-7,10-13,24-27H,4-5,8-9,14-18H2,1H3,(H2,35,47)(H,42,46)(H,43,49)(H,44,48)(H4,36,37,40)(H4,38,39,41)/t24-,25-,26+,27?/m0/s1
InChIKeyIOJFRQGJPQUOBZ-LNQJTCQQSA-N
XLogP-1.15
TPSA279.50 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.71
LogP ≤ 5-1.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 90643836) is 2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2ccccc2CC1C(N)=O.
What is the InChIKey of 2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IOJFRQGJPQUOBZ-LNQJTCQQSA-N. The full InChI is InChI=1S/C33H46IN11O5/c1-19(46)42-24(8-4-14-40-32(36)37)29(48)44-26(16-20-10-12-23(34)13-11-20)30(49)43-25(9-5-15-41-33(38)39)31(50)45-18-22-7-3-2-6-21(22)17-27(45)28(35)47/h2-3,6-7,10-13,24-27H,4-5,8-9,14-18H2,1H3,(H2,35,47)(H,42,46)(H,43,49)(H,44,48)(H4,36,37,40)(H4,38,39,41)/t24-,25-,26+,27?/m0/s1.
What are the key properties of 2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 803.71 g/mol, XLogP of -1.15, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 90643836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).