(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid

Name: (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C59H97N17O21 — CID 10898568

IUPAC(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid

SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O

InChIInChI=1S/C59H97N17O21/c1-7-28(2)46(75-52(90)37(13-9-11-23-61)69-55(93)40(25-44(63)83)71-49(87)29(3)65-32(6)80)58(96)74-42(27-78)57(95)72-39(24-33-14-16-34(81)17-15-33)54(92)70-38(18-20-43(62)82)51(89)73-41(26-77)56(94)66-30(4)50(88)68-36(12-8-10-22-60)53(91)76-47(31(5)79)59(97)67-35(48(64)86)19-21-45(84)85/h14-17,28-31,35-42,46-47,77-79,81H,7-13,18-27,60-61H2,1-6H3,(H2,62,82)(H2,63,83)(H2,64,86)(H,65,80)(H,66,94)(H,67,97)(H,68,88)(H,69,93)(H,70,92)(H,71,87)(H,72,95)(H,73,89)(H,74,96)(H,75,90)(H,76,91)(H,84,85)/t28-,29-,30-,31+,35-,36-,37-,38-,39-,40-,41-,42-,46-,47-/m0/s1

InChIKeyQOHNMCUFXNQNNM-LDTCHDSJSA-N

MW1380.52 g/mol

LogP-9.03

Rot. Bonds47

About (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid

(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 10898568) has the molecular formula C59H97N17O21 and a molecular weight of 1380.52 g/mol. Its IUPAC name is (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID	10898568
Molecular Formula	C59H97N17O21
Molecular Weight	1380.52 g/mol
Exact Mass	1379.70
IUPAC Name	(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid
SMILES	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
InChI	InChI=1S/C59H97N17O21/c1-7-28(2)46(75-52(90)37(13-9-11-23-61)69-55(93)40(25-44(63)83)71-49(87)29(3)65-32(6)80)58(96)74-42(27-78)57(95)72-39(24-33-14-16-34(81)17-15-33)54(92)70-38(18-20-43(62)82)51(89)73-41(26-77)56(94)66-30(4)50(88)68-36(12-8-10-22-60)53(91)76-47(31(5)79)59(97)67-35(48(64)86)19-21-45(84)85/h14-17,28-31,35-42,46-47,77-79,81H,7-13,18-27,60-61H2,1-6H3,(H2,62,82)(H2,63,83)(H2,64,86)(H,65,80)(H,66,94)(H,67,97)(H,68,88)(H,69,93)(H,70,92)(H,71,87)(H,72,95)(H,73,89)(H,74,96)(H,75,90)(H,76,91)(H,84,85)/t28-,29-,30-,31+,35-,36-,37-,38-,39-,40-,41-,42-,46-,47-/m0/s1
InChIKey	QOHNMCUFXNQNNM-LDTCHDSJSA-N
XLogP	-9.03
TPSA	648.73 Å²
H-Bond Donors	22
H-Bond Acceptors	22
Rotatable Bonds	47
Heavy Atoms	97
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1380.52
LogP ≤ 5	-9.03
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid (CID 10898568) is (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid?

The InChIKey is QOHNMCUFXNQNNM-LDTCHDSJSA-N. The full InChI is InChI=1S/C59H97N17O21/c1-7-28(2)46(75-52(90)37(13-9-11-23-61)69-55(93)40(25-44(63)83)71-49(87)29(3)65-32(6)80)58(96)74-42(27-78)57(95)72-39(24-33-14-16-34(81)17-15-33)54(92)70-38(18-20-43(62)82)51(89)73-41(26-77)56(94)66-30(4)50(88)68-36(12-8-10-22-60)53(91)76-47(31(5)79)59(97)67-35(48(64)86)19-21-45(84)85/h14-17,28-31,35-42,46-47,77-79,81H,7-13,18-27,60-61H2,1-6H3,(H2,62,82)(H2,63,83)(H2,64,86)(H,65,80)(H,66,94)(H,67,97)(H,68,88)(H,69,93)(H,70,92)(H,71,87)(H,72,95)(H,73,89)(H,74,96)(H,75,90)(H,76,91)(H,84,85)/t28-,29-,30-,31+,35-,36-,37-,38-,39-,40-,41-,42-,46-,47-/m0/s1.

What are the key properties of (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid?

Where does this data come from?

All data for (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 10898568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).