(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

C50H74N14O16 — CID 71589366

IUPAC(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C50H74N14O16/c1-25(2)19-32(60-48(77)36-9-5-18-64(36)49(78)37-10-6-17-63(37)41(70)22-56-42(71)28(51)11-14-38(52)67)45(74)61-34(23-65)47(76)59-33(20-26-21-55-29-8-4-3-7-27(26)29)46(75)58-30(12-15-39(53)68)43(72)57-31(13-16-40(54)69)44(73)62-35(24-66)50(79)80/h3-4,7-8,21,25,28,30-37,55,65-66H,5-6,9-20,22-24,51H2,1-2H3,(H2,52,67)(H2,53,68)(H2,54,69)(H,56,71)(H,57,72)(H,58,75)(H,59,76)(H,60,77)(H,61,74)(H,62,73)(H,79,80)/t28-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyKLVLEVZGWGEQBX-MVRODVQUSA-N
MW1127.22 g/mol
LogP-6.04
Rot. Bonds32

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 71589366) has the molecular formula C50H74N14O16 and a molecular weight of 1127.22 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID71589366
Molecular FormulaC50H74N14O16
Molecular Weight1127.22 g/mol
Exact Mass1126.54
IUPAC Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C50H74N14O16/c1-25(2)19-32(60-48(77)36-9-5-18-64(36)49(78)37-10-6-17-63(37)41(70)22-56-42(71)28(51)11-14-38(52)67)45(74)61-34(23-65)47(76)59-33(20-26-21-55-29-8-4-3-7-27(26)29)46(75)58-30(12-15-39(53)68)43(72)57-31(13-16-40(54)69)44(73)62-35(24-66)50(79)80/h3-4,7-8,21,25,28,30-37,55,65-66H,5-6,9-20,22-24,51H2,1-2H3,(H2,52,67)(H2,53,68)(H2,54,69)(H,56,71)(H,57,72)(H,58,75)(H,59,76)(H,60,77)(H,61,74)(H,62,73)(H,79,80)/t28-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyKLVLEVZGWGEQBX-MVRODVQUSA-N
XLogP-6.04
TPSA493.16 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.22
LogP ≤ 5-6.04
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1016

Analyze (2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 78225853
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 71589512
2-[[5-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18300074
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 20833207
(4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 10285156
(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 24998838
(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 11571551
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18742918
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22700866
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18300285
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 15980047
4-[[4-amino-2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[3-carboxy-1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 19074048

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (CID 71589366) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is KLVLEVZGWGEQBX-MVRODVQUSA-N. The full InChI is InChI=1S/C50H74N14O16/c1-25(2)19-32(60-48(77)36-9-5-18-64(36)49(78)37-10-6-17-63(37)41(70)22-56-42(71)28(51)11-14-38(52)67)45(74)61-34(23-65)47(76)59-33(20-26-21-55-29-8-4-3-7-27(26)29)46(75)58-30(12-15-39(53)68)43(72)57-31(13-16-40(54)69)44(73)62-35(24-66)50(79)80/h3-4,7-8,21,25,28,30-37,55,65-66H,5-6,9-20,22-24,51H2,1-2H3,(H2,52,67)(H2,53,68)(H2,54,69)(H,56,71)(H,57,72)(H,58,75)(H,59,76)(H,60,77)(H,61,74)(H,62,73)(H,79,80)/t28-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 1127.22 g/mol, XLogP of -6.04, 32 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 71589366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).