(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid — IUPAC name, SMILES, InChIKey & properties

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

About (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 133053574) has the molecular formula C66H109F3N16O22 and a molecular weight of 1535.68 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID	133053574
Molecular Formula	C66H109F3N16O22
Molecular Weight	1535.68 g/mol
Exact Mass	1534.79
IUPAC Name	(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILES	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O.O=C(O)C(F)(F)F
InChI	InChI=1S/C64H108N16O20.C2HF3O2/c1-10-35(8)51(76-60(95)46-19-14-21-78(46)61(96)37(16-11-12-20-65)69-48(84)29-66)63(98)80-23-15-18-45(80)59(94)74-42(27-47(67)83)62(97)79-22-13-17-44(79)58(93)73-40(26-34(6)7)55(90)71-38(24-32(2)3)53(88)68-30-49(85)70-39(25-33(4)5)54(89)72-41(28-50(86)87)56(91)75-43(31-81)57(92)77-52(36(9)82)64(99)100;3-2(4,5)1(6)7/h32-46,51-52,81-82H,10-31,65-66H2,1-9H3,(H2,67,83)(H,68,88)(H,69,84)(H,70,85)(H,71,90)(H,72,89)(H,73,93)(H,74,94)(H,75,91)(H,76,95)(H,77,92)(H,86,87)(H,99,100);(H,6,7)/t35-,36+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,51-,52-;/m0./s1
InChIKey	IFFVGBXIIFICIW-PXIBFIHZSA-N
XLogP	-4.85
TPSA	599.42 Å²
H-Bond Donors	18
H-Bond Acceptors	21
Rotatable Bonds	42
Heavy Atoms	107
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1535.68
LogP ≤ 5	-4.85
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 133053574) is (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O.O=C(O)C(F)(F)F.

What is the InChIKey of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is IFFVGBXIIFICIW-PXIBFIHZSA-N. The full InChI is InChI=1S/C64H108N16O20.C2HF3O2/c1-10-35(8)51(76-60(95)46-19-14-21-78(46)61(96)37(16-11-12-20-65)69-48(84)29-66)63(98)80-23-15-18-45(80)59(94)74-42(27-47(67)83)62(97)79-22-13-17-44(79)58(93)73-40(26-34(6)7)55(90)71-38(24-32(2)3)53(88)68-30-49(85)70-39(25-33(4)5)54(89)72-41(28-50(86)87)56(91)75-43(31-81)57(92)77-52(36(9)82)64(99)100;3-2(4,5)1(6)7/h32-46,51-52,81-82H,10-31,65-66H2,1-9H3,(H2,67,83)(H,68,88)(H,69,84)(H,70,85)(H,71,90)(H,72,89)(H,73,93)(H,74,94)(H,75,91)(H,76,95)(H,77,92)(H,86,87)(H,99,100);(H,6,7)/t35-,36+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,51-,52-;/m0./s1.

What are the key properties of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 133053574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).