(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C60H89N17O15S — CID 175999854

IUPAC(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChIInChI=1S/C60H89N17O15S/c1-7-31(4)48(57(89)70-41(20-22-93-6)52(84)71-42(59(91)92)13-10-21-66-60(63)64)76-55(87)45(28-78)74-51(83)40(18-19-46(62)81)69-58(90)49(32(5)79)77-54(86)44(25-35-27-65-29-68-35)73-56(88)47(30(2)3)75-53(85)43(23-33-14-16-36(80)17-15-33)72-50(82)38(61)24-34-26-67-39-12-9-8-11-37(34)39/h8-9,11-12,14-17,26-27,29-32,38,40-45,47-49,67,78-80H,7,10,13,18-25,28,61H2,1-6H3,(H2,62,81)(H,65,68)(H,69,90)(H,70,89)(H,71,84)(H,72,82)(H,73,88)(H,74,83)(H,75,85)(H,76,87)(H,77,86)(H,91,92)(H4,63,64,66)/t31-,32+,38-,40-,41-,42-,43-,44-,45-,47-,48-,49-/m0/s1

InChIKeyZDYKOLXIQQNMKS-QFOUBMDISA-N

MW1320.54 g/mol

LogP-3.45

Rot. Bonds40

About (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 175999854) has the molecular formula C60H89N17O15S and a molecular weight of 1320.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID	175999854
Molecular Formula	C60H89N17O15S
Molecular Weight	1320.54 g/mol
Exact Mass	1319.64
IUPAC Name	(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILES	CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI	InChI=1S/C60H89N17O15S/c1-7-31(4)48(57(89)70-41(20-22-93-6)52(84)71-42(59(91)92)13-10-21-66-60(63)64)76-55(87)45(28-78)74-51(83)40(18-19-46(62)81)69-58(90)49(32(5)79)77-54(86)44(25-35-27-65-29-68-35)73-56(88)47(30(2)3)75-53(85)43(23-33-14-16-36(80)17-15-33)72-50(82)38(61)24-34-26-67-39-12-9-8-11-37(34)39/h8-9,11-12,14-17,26-27,29-32,38,40-45,47-49,67,78-80H,7,10,13,18-25,28,61H2,1-6H3,(H2,62,81)(H,65,68)(H,69,90)(H,70,89)(H,71,84)(H,72,82)(H,73,88)(H,74,83)(H,75,85)(H,76,87)(H,77,86)(H,91,92)(H4,63,64,66)/t31-,32+,38-,40-,41-,42-,43-,44-,45-,47-,48-,49-/m0/s1
InChIKey	ZDYKOLXIQQNMKS-QFOUBMDISA-N
XLogP	-3.45
TPSA	537.87 Å²
H-Bond Donors	19
H-Bond Acceptors	18
Rotatable Bonds	40
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.54
LogP ≤ 5	-3.45
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	18

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-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 175999854) is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is ZDYKOLXIQQNMKS-QFOUBMDISA-N. The full InChI is InChI=1S/C60H89N17O15S/c1-7-31(4)48(57(89)70-41(20-22-93-6)52(84)71-42(59(91)92)13-10-21-66-60(63)64)76-55(87)45(28-78)74-51(83)40(18-19-46(62)81)69-58(90)49(32(5)79)77-54(86)44(25-35-27-65-29-68-35)73-56(88)47(30(2)3)75-53(85)43(23-33-14-16-36(80)17-15-33)72-50(82)38(61)24-34-26-67-39-12-9-8-11-37(34)39/h8-9,11-12,14-17,26-27,29-32,38,40-45,47-49,67,78-80H,7,10,13,18-25,28,61H2,1-6H3,(H2,62,81)(H,65,68)(H,69,90)(H,70,89)(H,71,84)(H,72,82)(H,73,88)(H,74,83)(H,75,85)(H,76,87)(H,77,86)(H,91,92)(H4,63,64,66)/t31-,32+,38-,40-,41-,42-,43-,44-,45-,47-,48-,49-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 175999854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).