(2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C60H91N19O13 — CID 73354747

IUPAC(2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCCC1)C(=O)O
InChIInChI=1S/C60H91N19O13/c61-40(19-9-23-68-58(62)63)50(84)74-41(20-10-24-69-59(64)65)53(87)76-26-12-22-45(76)55(89)79-32-39(81)29-46(79)52(86)71-30-48(82)73-43(27-35-13-3-1-4-14-35)51(85)75-44(34-80)54(88)78-31-37-16-8-7-15-36(37)28-47(78)56(90)77(38-17-5-2-6-18-38)33-49(83)72-42(57(91)92)21-11-25-70-60(66)67/h1,3-4,7-8,13-16,38-47,80-81H,2,5-6,9-12,17-34,61H2,(H,71,86)(H,72,83)(H,73,82)(H,74,84)(H,75,85)(H,91,92)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t39-,40-,41-,42-,43-,44-,45+,46+,47+/m0/s1
InChIKeyHIVIYYXFNBXNOX-NATNQOKQSA-N
MW1286.51 g/mol
LogP-5.08
Rot. Bonds32

About (2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 73354747) has the molecular formula C60H91N19O13 and a molecular weight of 1286.51 g/mol. Its IUPAC name is (2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID73354747
Molecular FormulaC60H91N19O13
Molecular Weight1286.51 g/mol
Exact Mass1285.70
IUPAC Name(2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCCC1)C(=O)O
InChIInChI=1S/C60H91N19O13/c61-40(19-9-23-68-58(62)63)50(84)74-41(20-10-24-69-59(64)65)53(87)76-26-12-22-45(76)55(89)79-32-39(81)29-46(79)52(86)71-30-48(82)73-43(27-35-13-3-1-4-14-35)51(85)75-44(34-80)54(88)78-31-37-16-8-7-15-36(37)28-47(78)56(90)77(38-17-5-2-6-18-38)33-49(83)72-42(57(91)92)21-11-25-70-60(66)67/h1,3-4,7-8,13-16,38-47,80-81H,2,5-6,9-12,17-34,61H2,(H,71,86)(H,72,83)(H,73,82)(H,74,84)(H,75,85)(H,91,92)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t39-,40-,41-,42-,43-,44-,45+,46+,47+/m0/s1
InChIKeyHIVIYYXFNBXNOX-NATNQOKQSA-N
XLogP-5.08
TPSA523.72 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.51
LogP ≤ 5-5.08
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1016

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 (2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 73354747) is (2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is HIVIYYXFNBXNOX-NATNQOKQSA-N. The full InChI is InChI=1S/C60H91N19O13/c61-40(19-9-23-68-58(62)63)50(84)74-41(20-10-24-69-59(64)65)53(87)76-26-12-22-45(76)55(89)79-32-39(81)29-46(79)52(86)71-30-48(82)73-43(27-35-13-3-1-4-14-35)51(85)75-44(34-80)54(88)78-31-37-16-8-7-15-36(37)28-47(78)56(90)77(38-17-5-2-6-18-38)33-49(83)72-42(57(91)92)21-11-25-70-60(66)67/h1,3-4,7-8,13-16,38-47,80-81H,2,5-6,9-12,17-34,61H2,(H,71,86)(H,72,83)(H,73,82)(H,74,84)(H,75,85)(H,91,92)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t39-,40-,41-,42-,43-,44-,45+,46+,47+/m0/s1.
What are the key properties of (2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1286.51 g/mol, XLogP of -5.08, 32 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 73354747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).