(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid (PubChem CID 162660267) has the molecular formula C108H169BrN24O29 and a molecular weight of 2347.58 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid
PubChem CID	162660267
Molecular Formula	C108H169BrN24O29
Molecular Weight	2347.58 g/mol
Exact Mass	2345.17
IUPAC Name	(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChI	InChI=1S/C108H169BrN24O29/c1-7-8-23-80(97(142)130-108(4,5)104(150)129-85(103(148)149)63-71-29-31-72(109)32-30-71)124-98(143)87-27-17-40-132(87)92(137)66-120-93(138)79(24-13-14-36-110)123-95(140)84(64-73-65-116-69-121-73)127-96(141)86(67-134)128-100(145)89(62-70(2)3)131(6)101(146)82(25-15-37-117-105(112)113)126-99(144)88-28-18-41-133(88)102(147)83(26-16-38-118-106(114)115)125-94(139)81(33-34-90(111)135)122-91(136)35-42-152-44-46-154-48-50-156-52-54-158-56-58-160-60-61-161-59-57-159-55-53-157-51-49-155-47-45-153-43-39-119-107(151)162-68-78-76-21-11-9-19-74(76)75-20-10-12-22-77(75)78/h9-12,19-22,29-32,65,69-70,78-89,134H,7-8,13-18,23-28,33-64,66-68,110H2,1-6H3,(H2,111,135)(H,116,121)(H,119,151)(H,120,138)(H,122,136)(H,123,140)(H,124,143)(H,125,139)(H,126,144)(H,127,141)(H,128,145)(H,129,150)(H,130,142)(H,148,149)(H4,112,113,117)(H4,114,115,118)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-/m0/s1
InChIKey	QRFRVZOYINOQSM-DZYLNUHTSA-N
XLogP	-1.02
TPSA	761.68 Å²
H-Bond Donors	22
H-Bond Acceptors	32
Rotatable Bonds	84
Heavy Atoms	162
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2347.58
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	32

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-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid (CID 162660267) is (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid?

The InChIKey is QRFRVZOYINOQSM-DZYLNUHTSA-N. The full InChI is InChI=1S/C108H169BrN24O29/c1-7-8-23-80(97(142)130-108(4,5)104(150)129-85(103(148)149)63-71-29-31-72(109)32-30-71)124-98(143)87-27-17-40-132(87)92(137)66-120-93(138)79(24-13-14-36-110)123-95(140)84(64-73-65-116-69-121-73)127-96(141)86(67-134)128-100(145)89(62-70(2)3)131(6)101(146)82(25-15-37-117-105(112)113)126-99(144)88-28-18-41-133(88)102(147)83(26-16-38-118-106(114)115)125-94(139)81(33-34-90(111)135)122-91(136)35-42-152-44-46-154-48-50-156-52-54-158-56-58-160-60-61-161-59-57-159-55-53-157-51-49-155-47-45-153-43-39-119-107(151)162-68-78-76-21-11-9-19-74(76)75-20-10-12-22-77(75)78/h9-12,19-22,29-32,65,69-70,78-89,134H,7-8,13-18,23-28,33-64,66-68,110H2,1-6H3,(H2,111,135)(H,116,121)(H,119,151)(H,120,138)(H,122,136)(H,123,140)(H,124,143)(H,125,139)(H,126,144)(H,127,141)(H,128,145)(H,129,150)(H,130,142)(H,148,149)(H4,112,113,117)(H4,114,115,118)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid?

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid is sourced from PubChem (CID 162660267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).