(3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 134533605) has the molecular formula C53H74N10O19 and a molecular weight of 1155.23 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name	(3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID	134533605
Molecular Formula	C53H74N10O19
Molecular Weight	1155.23 g/mol
Exact Mass	1154.51
IUPAC Name	(3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid
SMILES	NC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)COCCOCCNC(O)COCCOCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCCc1c[nH]c2ccccc12
InChI	InChI=1S/C53H74N10O19/c54-50(75)38(26-33-11-12-41(65)42(66)27-33)60-46(70)32-82-25-23-79-20-17-56-45(69)31-81-24-22-80-21-18-57-51(76)40(30-64)62-53(78)39(28-49(73)74)61-52(77)37(9-3-4-16-55-43(67)15-19-63-47(71)13-14-48(63)72)59-44(68)10-5-6-34-29-58-36-8-2-1-7-35(34)36/h1-2,7-8,11-14,27,29,37-40,45,56,58,64-66,69H,3-6,9-10,15-26,28,30-32H2,(H2,54,75)(H,55,67)(H,57,76)(H,59,68)(H,60,70)(H,61,77)(H,62,78)(H,73,74)/t37-,38?,39+,40+,45?/m1/s1
InChIKey	SFEFTQOKQIDGBR-NXAKQRQZSA-N
XLogP	-3.27
TPSA	438.03 Å²
H-Bond Donors	14
H-Bond Acceptors	19
Rotatable Bonds	42
Heavy Atoms	82
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.23
LogP ≤ 5	-3.27
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid (CID 134533605) is (3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid is NC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)COCCOCCNC(O)COCCOCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCCc1c[nH]c2ccccc12.

What is the InChIKey of (3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid?

The InChIKey is SFEFTQOKQIDGBR-NXAKQRQZSA-N. The full InChI is InChI=1S/C53H74N10O19/c54-50(75)38(26-33-11-12-41(65)42(66)27-33)60-46(70)32-82-25-23-79-20-17-56-45(69)31-81-24-22-80-21-18-57-51(76)40(30-64)62-53(78)39(28-49(73)74)61-52(77)37(9-3-4-16-55-43(67)15-19-63-47(71)13-14-48(63)72)59-44(68)10-5-6-34-29-58-36-8-2-1-7-35(34)36/h1-2,7-8,11-14,27,29,37-40,45,56,58,64-66,69H,3-6,9-10,15-26,28,30-32H2,(H2,54,75)(H,55,67)(H,57,76)(H,59,68)(H,60,70)(H,61,77)(H,62,78)(H,73,74)/t37-,38?,39+,40+,45?/m1/s1.

What are the key properties of (3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid?

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[2-[2-[2-[2-[2-[2-[[1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[4-(1H-indol-3-yl)butanoylamino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134533605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).