(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[5-oxo-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid

C73H85N19O7 — CID 44579970

IUPAC(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[5-oxo-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CCCC(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)O
InChIInChI=1S/C73H85N19O7/c74-40-11-10-22-58(69(97)92-60(70(98)99)25-15-43-83-73(79)80)90-68(96)59(24-14-42-82-72(77)78)91-67(95)57(23-13-41-81-71(75)76)89-62(94)27-12-26-61(93)84-48-30-28-47(29-31-48)66-55-38-36-53(87-55)64(45-18-6-2-7-19-45)51-34-32-49(85-51)63(44-16-4-1-5-17-44)50-33-35-52(86-50)65(46-20-8-3-9-21-46)54-37-39-56(66)88-54/h1-9,16-21,28-39,57-60,85,88H,10-15,22-27,40-43,74H2,(H,84,93)(H,89,94)(H,90,96)(H,91,95)(H,92,97)(H,98,99)(H4,75,76,81)(H4,77,78,82)(H4,79,80,83)/b63-49-,63-50-,64-51-,64-53-,65-52-,65-54-,66-55-,66-56-/t57-,58-,59-,60-/m0/s1
InChIKeyKITMGJICUAVUCN-HXDANPBHSA-N
MW1340.61 g/mol
LogP7.38
Rot. Bonds33

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[5-oxo-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[5-oxo-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid (PubChem CID 44579970) has the molecular formula C73H85N19O7 and a molecular weight of 1340.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[5-oxo-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[5-oxo-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid
PubChem CID44579970
Molecular FormulaC73H85N19O7
Molecular Weight1340.61 g/mol
Exact Mass1339.69
IUPAC Name(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[5-oxo-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CCCC(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)O
InChIInChI=1S/C73H85N19O7/c74-40-11-10-22-58(69(97)92-60(70(98)99)25-15-43-83-73(79)80)90-68(96)59(24-14-42-82-72(77)78)91-67(95)57(23-13-41-81-71(75)76)89-62(94)27-12-26-61(93)84-48-30-28-47(29-31-48)66-55-38-36-53(87-55)64(45-18-6-2-7-19-45)51-34-32-49(85-51)63(44-16-4-1-5-17-44)50-33-35-52(86-50)65(46-20-8-3-9-21-46)54-37-39-56(66)88-54/h1-9,16-21,28-39,57-60,85,88H,10-15,22-27,40-43,74H2,(H,84,93)(H,89,94)(H,90,96)(H,91,95)(H,92,97)(H,98,99)(H4,75,76,81)(H4,77,78,82)(H4,79,80,83)/b63-49-,63-50-,64-51-,64-53-,65-52-,65-54-,66-55-,66-56-/t57-,58-,59-,60-/m0/s1
InChIKeyKITMGJICUAVUCN-HXDANPBHSA-N
XLogP7.38
TPSA451.88 Ų
H-Bond Donors18
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001340.61
LogP ≤ 57.38
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[5-oxo-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[5-oxo-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid (CID 44579970) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[5-oxo-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[5-oxo-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[5-oxo-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CCCC(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[5-oxo-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid?
The InChIKey is KITMGJICUAVUCN-HXDANPBHSA-N. The full InChI is InChI=1S/C73H85N19O7/c74-40-11-10-22-58(69(97)92-60(70(98)99)25-15-43-83-73(79)80)90-68(96)59(24-14-42-82-72(77)78)91-67(95)57(23-13-41-81-71(75)76)89-62(94)27-12-26-61(93)84-48-30-28-47(29-31-48)66-55-38-36-53(87-55)64(45-18-6-2-7-19-45)51-34-32-49(85-51)63(44-16-4-1-5-17-44)50-33-35-52(86-50)65(46-20-8-3-9-21-46)54-37-39-56(66)88-54/h1-9,16-21,28-39,57-60,85,88H,10-15,22-27,40-43,74H2,(H,84,93)(H,89,94)(H,90,96)(H,91,95)(H,92,97)(H,98,99)(H4,75,76,81)(H4,77,78,82)(H4,79,80,83)/b63-49-,63-50-,64-51-,64-53-,65-52-,65-54-,66-55-,66-56-/t57-,58-,59-,60-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[5-oxo-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid?
(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[5-oxo-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid has a molecular weight of 1340.61 g/mol, XLogP of 7.38, 33 rotatable bonds, 18 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[5-oxo-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid is sourced from PubChem (CID 44579970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).