(4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[(5S)-5-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

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

About (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[(5S)-5-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[(5S)-5-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 56590777) has the molecular formula C71H115N17O27 and a molecular weight of 1638.79 g/mol. Its IUPAC name is (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[(5S)-5-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[(5S)-5-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID	56590777
Molecular Formula	C71H115N17O27
Molecular Weight	1638.79 g/mol
Exact Mass	1637.81
IUPAC Name	(4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[(5S)-5-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES	CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChI	InChI=1S/C71H115N17O27/c1-5-36(2)57(86-51(93)31-74)69(111)79-37(3)13-11-18-50(92)82-46(29-39-14-7-6-8-15-39)67(109)84-42(20-19-40(30-73)114-71-61(103)60(102)59(101)48(35-89)115-71)63(105)77-33-52(94)80-44(22-25-55(97)98)65(107)83-43(21-24-49(75)91)64(106)78-34-54(96)88-28-12-17-47(88)68(110)85-41(16-9-10-27-72)62(104)76-32-53(95)81-45(23-26-56(99)100)66(108)87-58(38(4)90)70(112)113/h6-8,14-15,36-38,40-48,57-61,71,89-90,101-103H,5,9-13,16-35,72-74H2,1-4H3,(H2,75,91)(H,76,104)(H,77,105)(H,78,106)(H,79,111)(H,80,94)(H,81,95)(H,82,92)(H,83,107)(H,84,109)(H,85,110)(H,86,93)(H,87,108)(H,97,98)(H,99,100)(H,112,113)/t36-,37-,38+,40+,41-,42?,43-,44-,45-,46-,47-,48+,57-,58-,59-,60-,61+,71+/m0/s1
InChIKey	PRGPYZOJRVLVNL-YSGWKXSDSA-N
XLogP	-9.36
TPSA	722.17 Å²
H-Bond Donors	24
H-Bond Acceptors	27
Rotatable Bonds	54
Heavy Atoms	115
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1638.79
LogP ≤ 5	-9.36
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Analyze (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[(5S)-5-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[(5S)-5-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[(5S)-5-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (CID 56590777) is (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[(5S)-5-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[(5S)-5-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[(5S)-5-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[(5S)-5-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is PRGPYZOJRVLVNL-YSGWKXSDSA-N. The full InChI is InChI=1S/C71H115N17O27/c1-5-36(2)57(86-51(93)31-74)69(111)79-37(3)13-11-18-50(92)82-46(29-39-14-7-6-8-15-39)67(109)84-42(20-19-40(30-73)114-71-61(103)60(102)59(101)48(35-89)115-71)63(105)77-33-52(94)80-44(22-25-55(97)98)65(107)83-43(21-24-49(75)91)64(106)78-34-54(96)88-28-12-17-47(88)68(110)85-41(16-9-10-27-72)62(104)76-32-53(95)81-45(23-26-56(99)100)66(108)87-58(38(4)90)70(112)113/h6-8,14-15,36-38,40-48,57-61,71,89-90,101-103H,5,9-13,16-35,72-74H2,1-4H3,(H2,75,91)(H,76,104)(H,77,105)(H,78,106)(H,79,111)(H,80,94)(H,81,95)(H,82,92)(H,83,107)(H,84,109)(H,85,110)(H,86,93)(H,87,108)(H,97,98)(H,99,100)(H,112,113)/t36-,37-,38+,40+,41-,42?,43-,44-,45-,46-,47-,48+,57-,58-,59-,60-,61+,71+/m0/s1.

What are the key properties of (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[(5S)-5-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

Where does this data come from?

All data for (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[(5S)-5-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 56590777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).